PubChemLite - 308831-95-0 (C24H21BrF2N2O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC(=C1CBr)C2=CC=C(C=C2)[N+](=O)[O-])N(CC3=C(C=CC=C3F)F)C(=O)OCC

InChI

InChI=1S/C24H21BrF2N2O6S/c1-3-34-23(30)20-16(12-25)21(14-8-10-15(11-9-14)29(32)33)36-22(20)28(24(31)35-4-2)13-17-18(26)6-5-7-19(17)27/h5-11H,3-4,12-13H2,1-2H3

InChIKey

BZMCAJIMPLBMOU-UHFFFAOYSA-N

Compound name

ethyl 4-(bromomethyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-(4-nitrophenyl)thiophene-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]+	583.03444	224.7
[M+Na]+	605.01638	231.5
[M-H]-	581.01988	235.0
[M+NH4]+	600.06098	233.5
[M+K]+	620.99032	216.2
[M+H-H2O]+	565.02442	223.2
[M+HCOO]-	627.02536	239.2
[M+CH3COO]-	641.04101	244.4
[M+Na-2H]-	603.00183	222.0
[M]+	582.02661	247.3
[M]-	582.02771	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.03444

224.7

[M+Na]+

605.01638

231.5

[M-H]-

581.01988

235.0

[M+NH4]+

600.06098

233.5

[M+K]+

620.99032

216.2

[M+H-H2O]+

565.02442

223.2

[M+HCOO]-

627.02536

239.2

[M+CH3COO]-

641.04101

244.4

[M+Na-2H]-

603.00183

222.0

[M]+

582.02661

247.3

[M]-

582.02771

247.3

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

308831-95-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe