PubChemLite - 1h-pyrrole-3-carboxylic acid, 1-[(4-nitrophenyl)methyl]-5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-, ethyl ester (C23H22Cl2N2O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CN(C(=C1C(C)C)SC2=CC(=CC(=C2)Cl)Cl)CC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C23H22Cl2N2O4S/c1-4-31-23(28)20-13-26(12-15-5-7-18(8-6-15)27(29)30)22(21(20)14(2)3)32-19-10-16(24)9-17(25)11-19/h5-11,13-14H,4,12H2,1-3H3

InChIKey

BYISIRFNBZSNII-UHFFFAOYSA-N

Compound name

ethyl 5-(3,5-dichlorophenyl)sulfanyl-1-[(4-nitrophenyl)methyl]-4-propan-2-ylpyrrole-3-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	493.07500	216.2
[M+Na]+	515.05694	222.5
[M-H]-	491.06044	224.3
[M+NH4]+	510.10154	224.9
[M+K]+	531.03088	211.9
[M+H-H2O]+	475.06498	213.0
[M+HCOO]-	537.06592	222.9
[M+CH3COO]-	551.08157	230.3
[M+Na-2H]-	513.04239	211.5
[M]+	492.06717	223.9
[M]-	492.06827	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.07500

216.2

[M+Na]+

515.05694

222.5

[M-H]-

491.06044

224.3

[M+NH4]+

510.10154

224.9

[M+K]+

531.03088

211.9

[M+H-H2O]+

475.06498

213.0

[M+HCOO]-

537.06592

222.9

[M+CH3COO]-

551.08157

230.3

[M+Na-2H]-

513.04239

211.5

[M]+

492.06717

223.9

[M]-

492.06827

223.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1h-pyrrole-3-carboxylic acid, 1-[(4-nitrophenyl)methyl]-5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe