CID 3033731

Hippuric acid, alpha-isopropylidene

Structural Information

Molecular Formula
C12H13NO2S
SMILES
CC(=C(C(=O)S)NC(=O)C1=CC=CC=C1)C
InChI
InChI=1S/C12H13NO2S/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,14)(H,15,16)
InChIKey
KCSDRCJIYNKLJH-UHFFFAOYSA-N
Compound name
2-benzamido-3-methylbut-2-enethioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.0667 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07398 153.2
[M+Na]+ 258.05592 162.4
[M+NH4]+ 253.10052 160.2
[M+K]+ 274.02986 156.1
[M-H]- 234.05942 154.2
[M+Na-2H]- 256.04137 157.5
[M]+ 235.06615 154.9
[M]- 235.06725 154.9
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.