CID 12763916

Einecs 276-764-6

Structural Information

Molecular Formula
C11H12O3S
SMILES
C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)/t8-/m1/s1
InChIKey
BCAYPPFBOJCRPN-MRVPVSSYSA-N
Compound name
(2S)-3-benzoylsulfanyl-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

224.05072 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.05800 148.9
[M+Na]+ 247.03994 154.6
[M-H]- 223.04344 150.9
[M+NH4]+ 242.08454 166.5
[M+K]+ 263.01388 152.1
[M+H-H2O]+ 207.04798 142.9
[M+HCOO]- 269.04892 163.9
[M+CH3COO]- 283.06457 184.8
[M+Na-2H]- 245.02539 148.9
[M]+ 224.05017 150.7
[M]- 224.05127 150.7
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