CID 5278700

Chembl364921

Structural Information

Molecular Formula
C17H15N3O6S
SMILES
C1=CC=C(C(=C1)C(=O)NCCOC(=S)NC2=CC=CC=C2[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C17H15N3O6S/c21-15(11-5-1-2-6-12(11)16(22)23)18-9-10-26-17(27)19-13-7-3-4-8-14(13)20(24)25/h1-8H,9-10H2,(H,18,21)(H,19,27)(H,22,23)
InChIKey
DCQSDWHPOLXDRY-UHFFFAOYSA-N
Compound name
2-[2-[(2-nitrophenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.06815 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.07543 184.5
[M+Na]+ 412.05737 186.2
[M-H]- 388.06087 188.9
[M+NH4]+ 407.10197 192.8
[M+K]+ 428.03131 178.3
[M+H-H2O]+ 372.06541 179.8
[M+HCOO]- 434.06635 202.0
[M+CH3COO]- 448.08200 211.8
[M+Na-2H]- 410.04282 186.9
[M]+ 389.06760 183.4
[M]- 389.06870 183.4
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.