CID 5278740

Chembl195209

Structural Information

Molecular Formula
C18H17N3O6S
SMILES
CC(COC(=S)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C18H17N3O6S/c1-11(19-16(22)14-4-2-3-5-15(14)17(23)24)10-27-18(28)20-12-6-8-13(9-7-12)21(25)26/h2-9,11H,10H2,1H3,(H,19,22)(H,20,28)(H,23,24)
InChIKey
JCQYMZNEUDHYIM-UHFFFAOYSA-N
Compound name
2-[1-[(4-nitrophenyl)carbamothioyloxy]propan-2-ylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.0838 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.09108 188.7
[M+Na]+ 426.07302 189.5
[M-H]- 402.07652 192.9
[M+NH4]+ 421.11762 196.3
[M+K]+ 442.04696 182.2
[M+H-H2O]+ 386.08106 184.0
[M+HCOO]- 448.08200 204.8
[M+CH3COO]- 462.09765 215.5
[M+Na-2H]- 424.05847 189.7
[M]+ 403.08325 187.4
[M]- 403.08435 187.4
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.