CID 5278705

Chembl364489

Structural Information

Molecular Formula
C18H18N2O5S
SMILES
COC1=CC=CC(=C1)NC(=S)OCCNC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C18H18N2O5S/c1-24-13-6-4-5-12(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
AZYCJNOQGOMGNU-UHFFFAOYSA-N
Compound name
2-[2-[(3-methoxyphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.09363 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10091 185.9
[M+Na]+ 397.08285 189.5
[M-H]- 373.08635 190.6
[M+NH4]+ 392.12745 196.4
[M+K]+ 413.05679 185.8
[M+H-H2O]+ 357.09089 177.1
[M+HCOO]- 419.09183 202.6
[M+CH3COO]- 433.10748 216.5
[M+Na-2H]- 395.06830 185.7
[M]+ 374.09308 188.8
[M]- 374.09418 188.8
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.