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]+ 346.147136 175.0
[M+Na]+ 368.129078 174.3
[M-H]- 344.132584 170.3
[M+NH4]+ 363.173683 193.9
[M+K]+ 384.103018 171.0
[M+H-H2O]+ 328.137120 168.6
[M+HCOO]- 390.138061 174.9
[M+CH3COO]- 404.153711 180.4
[M+Na-2H]- 366.114526 183.3
[M]+ 345.13931142 177.1
[M]- 345.14040858 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.