CID 2561826

2-({[(cyclohexylmethyl)carbamoyl]methyl}sulfanyl)benzoic acid

Structural Information

Molecular Formula
C16H21NO3S
SMILES
C1CCC(CC1)CNC(=O)CSC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C16H21NO3S/c18-15(17-10-12-6-2-1-3-7-12)11-21-14-9-5-4-8-13(14)16(19)20/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,18)(H,19,20)
InChIKey
KDNJMNUPXYQVBQ-UHFFFAOYSA-N
Compound name
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

307.1242 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13148 171.1
[M+Na]+ 330.11342 173.1
[M-H]- 306.11692 174.7
[M+NH4]+ 325.15802 184.5
[M+K]+ 346.08736 169.0
[M+H-H2O]+ 290.12146 163.4
[M+HCOO]- 352.12240 183.7
[M+CH3COO]- 366.13805 201.9
[M+Na-2H]- 328.09887 169.8
[M]+ 307.12365 168.2
[M]- 307.12475 168.2
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.