CID 132118

Benzoyl-alanyl-thioglycolic acid

Structural Information

Molecular Formula
C12H13NO4S
SMILES
C[C@@H](C(=O)C(C(=O)C1=CC=CC=C1)(C(=O)O)S)N
InChI
InChI=1S/C12H13NO4S/c1-7(13)9(14)12(18,11(16)17)10(15)8-5-3-2-4-6-8/h2-7,18H,13H2,1H3,(H,16,17)/t7-,12?/m0/s1
InChIKey
QVQSCEBREHLSGI-KAJCPDDVSA-N
Compound name
(4S)-4-amino-2-benzoyl-3-oxo-2-sulfanylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

267.05652 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06380 158.9
[M+Na]+ 290.04574 163.2
[M-H]- 266.04924 160.2
[M+NH4]+ 285.09034 173.7
[M+K]+ 306.01968 161.1
[M+H-H2O]+ 250.05378 152.8
[M+HCOO]- 312.05472 171.7
[M+CH3COO]- 326.07037 195.4
[M+Na-2H]- 288.03119 158.1
[M]+ 267.05597 159.0
[M]- 267.05707 159.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.