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 175.0
[M+Na]+ 368.12908 174.3
[M-H]- 344.13258 170.3
[M+NH4]+ 363.17368 193.9
[M+K]+ 384.10302 171.0
[M+H-H2O]+ 328.13712 168.6
[M+HCOO]- 390.13806 174.9
[M+CH3COO]- 404.15371 180.4
[M+Na-2H]- 366.11453 183.3
[M]+ 345.13931 177.1
[M]- 345.14041 177.1
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.