CID 402527

Nsc716552

Structural Information

Molecular Formula
C21H17N3O7S2
SMILES
C1=CC=C(C(=C1)C(=O)NCC2=CC=C(C=C2)S(=O)(=O)N)SC(=O)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H17N3O7S2/c22-33(29,30)17-11-5-14(6-12-17)13-23-20(25)18-3-1-2-4-19(18)32-21(26)31-16-9-7-15(8-10-16)24(27)28/h1-12H,13H2,(H,23,25)(H2,22,29,30)
InChIKey
UHNAAGQVAWCMHW-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) [2-[(4-sulfamoylphenyl)methylcarbamoyl]phenyl]sulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

487.05078 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.05806 207.1
[M+Na]+ 510.04000 208.6
[M-H]- 486.04350 214.4
[M+NH4]+ 505.08460 211.3
[M+K]+ 526.01394 198.8
[M+H-H2O]+ 470.04804 200.9
[M+HCOO]- 532.04898 219.4
[M+CH3COO]- 546.06463 227.8
[M+Na-2H]- 508.02545 212.1
[M]+ 487.05023 206.6
[M]- 487.05133 206.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.