CID 5278698

Chembl425007

Structural Information

Molecular Formula
C19H18N2O6S
SMILES
COC(=O)C1=CC=CC=C1NC(=S)OCCNC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C19H18N2O6S/c1-26-18(25)14-8-4-5-9-15(14)21-19(28)27-11-10-20-16(22)12-6-2-3-7-13(12)17(23)24/h2-9H,10-11H2,1H3,(H,20,22)(H,21,28)(H,23,24)
InChIKey
VJVHXFIBPQVQJN-UHFFFAOYSA-N
Compound name
2-[2-[(2-methoxycarbonylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.08856 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.09584 192.5
[M+Na]+ 425.07778 195.4
[M-H]- 401.08128 197.0
[M+NH4]+ 420.12238 201.5
[M+K]+ 441.05172 192.2
[M+H-H2O]+ 385.08582 183.5
[M+HCOO]- 447.08676 208.2
[M+CH3COO]- 461.10241 221.3
[M+Na-2H]- 423.06323 191.0
[M]+ 402.08801 195.8
[M]- 402.08911 195.8
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.