CID 5278706

2-[2-[(3-methylsulfinylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid

Structural Information

Molecular Formula
C18H18N2O5S2
SMILES
CS(=O)C1=CC=CC(=C1)NC(=S)OCCNC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C18H18N2O5S2/c1-27(24)13-6-4-5-12(11-13)20-18(26)25-10-9-19-16(21)14-7-2-3-8-15(14)17(22)23/h2-8,11H,9-10H2,1H3,(H,19,21)(H,20,26)(H,22,23)
InChIKey
QJGWFDADNCCHOD-UHFFFAOYSA-N
Compound name
2-[2-[(3-methylsulfinylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.0657 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.07298 191.1
[M+Na]+ 429.05492 194.0
[M-H]- 405.05842 194.8
[M+NH4]+ 424.09952 200.0
[M+K]+ 445.02886 188.4
[M+H-H2O]+ 389.06296 182.5
[M+HCOO]- 451.06390 200.9
[M+CH3COO]- 465.07955 220.8
[M+Na-2H]- 427.04037 189.4
[M]+ 406.06515 193.3
[M]- 406.06625 193.3
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.