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]+ 308.131476 171.1
[M+Na]+ 330.113418 173.1
[M-H]- 306.116924 174.7
[M+NH4]+ 325.158023 184.5
[M+K]+ 346.087358 169.0
[M+H-H2O]+ 290.121460 163.4
[M+HCOO]- 352.122401 183.7
[M+CH3COO]- 366.138051 201.9
[M+Na-2H]- 328.098866 169.8
[M]+ 307.12365142 168.2
[M]- 307.12474858 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.