CID 3837339

2-({[(adamantan-1-yl)carbamoyl]methyl}sulfanyl)benzoic acid

Structural Information

Molecular Formula
C19H23NO3S
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)CSC4=CC=CC=C4C(=O)O
InChI
InChI=1S/C19H23NO3S/c21-17(11-24-16-4-2-1-3-15(16)18(22)23)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,21)(H,22,23)
InChIKey
VFTFNANXAXYBHK-UHFFFAOYSA-N
Compound name
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

345.13986 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.14714 173.0
[M+Na]+ 368.12908 180.7
[M+NH4]+ 363.17368 184.3
[M+K]+ 384.10302 170.3
[M-H]- 344.13258 172.0
[M+Na-2H]- 366.11453 171.6
[M]+ 345.13931 174.2
[M]- 345.14041 174.2
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.