CID 5702523

138079-74-0

Structural Information

Molecular Formula
C12H13NO4S
SMILES
C[C@H](C(=O)SCC(=O)O)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H13NO4S/c1-8(12(17)18-7-10(14)15)13-11(16)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,16)(H,14,15)/t8-/m1/s1
InChIKey
OEJDVGZWJKPUDA-MRVPVSSYSA-N
Compound name
2-[(2R)-2-benzamidopropanoyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

267.05652 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06380 159.9
[M+Na]+ 290.04574 164.0
[M-H]- 266.04924 161.5
[M+NH4]+ 285.09034 175.0
[M+K]+ 306.01968 161.7
[M+H-H2O]+ 250.05378 153.1
[M+HCOO]- 312.05472 174.8
[M+CH3COO]- 326.07037 194.3
[M+Na-2H]- 288.03119 158.9
[M]+ 267.05597 161.2
[M]- 267.05707 161.2
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

patents stripe