CID 2561826

793716-20-8

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 170.3
[M+Na]+ 330.11342 178.9
[M+NH4]+ 325.15802 177.3
[M+K]+ 346.08736 171.4
[M-H]- 306.11692 173.2
[M+Na-2H]- 328.09887 175.0
[M]+ 307.12365 172.4
[M]- 307.12475 172.4
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.