CID 87696216

Schembl4591518

Structural Information

Molecular Formula
C7H13NO3S2
SMILES
CC(C)C(=O)N[C@@](CS)(C(=O)O)S
InChI
InChI=1S/C7H13NO3S2/c1-4(2)5(9)8-7(13,3-12)6(10)11/h4,12-13H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m1/s1
InChIKey
ZNCIEUBMKYFOHQ-SSDOTTSWSA-N
Compound name
(2S)-2-(2-methylpropanoylamino)-2,3-bis(sulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

191
References

8
Patents

223.03369 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.04097 147.8
[M+Na]+ 246.02291 152.4
[M-H]- 222.02641 146.0
[M+NH4]+ 241.06751 165.0
[M+K]+ 261.99685 149.8
[M+H-H2O]+ 206.03095 142.3
[M+HCOO]- 268.03189 155.4
[M+CH3COO]- 282.04754 187.4
[M+Na-2H]- 244.00836 146.5
[M]+ 223.03314 149.6
[M]- 223.03424 149.6
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