CID 3021850

N-benzoyl-3-mercaptothiovaline

Structural Information

Molecular Formula
C12H15NO3S2
SMILES
CC(C)(C(C(=O)O)NC(=O)C1=CC=CC=C1)SS
InChI
InChI=1S/C12H15NO3S2/c1-12(2,18-17)9(11(15)16)13-10(14)8-6-4-3-5-7-8/h3-7,9,17H,1-2H3,(H,13,14)(H,15,16)
InChIKey
OITWCAOQJMFLST-UHFFFAOYSA-N
Compound name
2-benzamido-3-(disulfanyl)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.04935 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.05663 163.0
[M+Na]+ 308.03857 167.1
[M-H]- 284.04207 164.1
[M+NH4]+ 303.08317 177.6
[M+K]+ 324.01251 163.0
[M+H-H2O]+ 268.04661 156.5
[M+HCOO]- 330.04755 171.1
[M+CH3COO]- 344.06320 197.6
[M+Na-2H]- 306.02402 162.6
[M]+ 285.04880 164.5
[M]- 285.04990 164.5
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.