CID 15959225

Chembl509639

Structural Information

Molecular Formula
C25H19N3O6S
SMILES
CC1=CC=C(C=C1)N(C(=O)C2=CC(=CC=C2)[N+](=O)[O-])C(=S)OCCN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C25H19N3O6S/c1-16-9-11-18(12-10-16)27(22(29)17-5-4-6-19(15-17)28(32)33)25(35)34-14-13-26-23(30)20-7-2-3-8-21(20)24(26)31/h2-12,15H,13-14H2,1H3
InChIKey
ZXMHCKYMQZYMGD-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(3-nitrobenzoyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

489.09946 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.10674 215.9
[M+Na]+ 512.08868 219.2
[M-H]- 488.09218 226.1
[M+NH4]+ 507.13328 223.2
[M+K]+ 528.06262 211.1
[M+H-H2O]+ 472.09672 210.3
[M+HCOO]- 534.09766 231.8
[M+CH3COO]- 548.11331 234.7
[M+Na-2H]- 510.07413 215.8
[M]+ 489.09891 218.5
[M]- 489.10001 218.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.