CID 5278702

Chembl195736

Structural Information

Molecular Formula
C18H18N2O4S
SMILES
CC1=CC(=CC=C1)NC(=S)OCCNC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C18H18N2O4S/c1-12-5-4-6-13(11-12)20-18(25)24-10-9-19-16(21)14-7-2-3-8-15(14)17(22)23/h2-8,11H,9-10H2,1H3,(H,19,21)(H,20,25)(H,22,23)
InChIKey
DNERHACXWBWXLT-UHFFFAOYSA-N
Compound name
2-[2-[(3-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.09872 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10600 183.2
[M+Na]+ 381.08794 187.2
[M-H]- 357.09144 188.0
[M+NH4]+ 376.13254 194.5
[M+K]+ 397.06188 182.7
[M+H-H2O]+ 341.09598 174.7
[M+HCOO]- 403.09692 199.7
[M+CH3COO]- 417.11257 214.3
[M+Na-2H]- 379.07339 182.7
[M]+ 358.09817 184.8
[M]- 358.09927 184.8
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.