PubChemLite - Nsc373597 (C22H27Cl2N3O6S)

Structural Information

Molecular Formula

SMILES

CC(C)NC(=O)OCC1=C2CS(=O)(=O)CN2C(=C1COC(=O)NC(C)C)C3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C22H27Cl2N3O6S/c1-12(2)25-21(28)32-8-15-16(9-33-22(29)26-13(3)4)20(14-5-6-17(23)18(24)7-14)27-11-34(30,31)10-19(15)27/h5-7,12-13H,8-11H2,1-4H3,(H,25,28)(H,26,29)

InChIKey

ZJZCNAUBHSASRJ-UHFFFAOYSA-N

Compound name

[5-(3,4-dichlorophenyl)-2,2-dioxo-6-(propan-2-ylcarbamoyloxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl]methyl N-propan-2-ylcarbamate

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]+	532.10708	218.3
[M+Na]+	554.08902	225.3
[M-H]-	530.09252	225.2
[M+NH4]+	549.13362	231.1
[M+K]+	570.06296	221.4
[M+H-H2O]+	514.09706	215.0
[M+HCOO]-	576.09800	224.1
[M+CH3COO]-	590.11365	244.2
[M+Na-2H]-	552.07447	213.3
[M]+	531.09925	230.2
[M]-	531.10035	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.10708

218.3

[M+Na]+

554.08902

225.3

[M-H]-

530.09252

225.2

[M+NH4]+

549.13362

231.1

[M+K]+

570.06296

221.4

[M+H-H2O]+

514.09706

215.0

[M+HCOO]-

576.09800

224.1

[M+CH3COO]-

590.11365

244.2

[M+Na-2H]-

552.07447

213.3

[M]+

531.09925

230.2

[M]-

531.10035

230.2

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

Nsc373597

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe