CID 213697

D-o-((2-amino-2-carboxy-1,1-dimethylethyl)dithio)benzoic acid

Structural Information

Molecular Formula
C12H15NO4S2
SMILES
CC(C)(C(C(=O)O)N)SSC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C12H15NO4S2/c1-12(2,9(13)11(16)17)19-18-8-6-4-3-5-7(8)10(14)15/h3-6,9H,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
LNMUCNBPPZDYED-UHFFFAOYSA-N
Compound name
2-[(1-amino-1-carboxy-2-methylpropan-2-yl)disulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.04425 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.05153 165.5
[M+Na]+ 324.03347 169.4
[M-H]- 300.03697 164.6
[M+NH4]+ 319.07807 178.4
[M+K]+ 340.00741 164.6
[M+H-H2O]+ 284.04151 159.1
[M+HCOO]- 346.04245 171.6
[M+CH3COO]- 360.05810 198.7
[M+Na-2H]- 322.01892 163.5
[M]+ 301.04370 165.9
[M]- 301.04480 165.9
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.