CID 2825766

Benzylpenilloic acid

Structural Information

Molecular Formula
C15H20N2O3S
SMILES
CC1([C@@H](N[C@H](S1)CNC(=O)CC2=CC=CC=C2)C(=O)O)C
InChI
InChI=1S/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)/t12-,13+/m1/s1
InChIKey
LRWFMQCGNBOTQP-OLZOCXBDSA-N
Compound name
(2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

53
Patents

308.11948 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.126756 171.1
[M+Na]+ 331.108698 176.0
[M-H]- 307.112204 173.4
[M+NH4]+ 326.153303 186.9
[M+K]+ 347.082638 171.7
[M+H-H2O]+ 291.116740 165.0
[M+HCOO]- 353.117681 183.6
[M+CH3COO]- 367.133331 199.4
[M+Na-2H]- 329.094146 169.4
[M]+ 308.11893142 169.8
[M]- 308.12002858 169.8
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

patents stripe