CID 3058928

75808-45-6

Structural Information

Molecular Formula
C7H13NO2S2
SMILES
CC(C)C[C@@H](C(=O)O)NC(=S)S
InChI
InChI=1S/C7H13NO2S2/c1-4(2)3-5(6(9)10)8-7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H2,8,11,12)/t5-/m0/s1
InChIKey
JOOZOKTXUNZVCP-YFKPBYRVSA-N
Compound name
(2S)-2-(dithiocarboxyamino)-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.03877 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.046046 144.2
[M+Na]+ 230.027988 148.4
[M-H]- 206.031494 142.3
[M+NH4]+ 225.072593 162.0
[M+K]+ 246.001928 145.5
[M+H-H2O]+ 190.036030 138.4
[M+HCOO]- 252.036971 151.8
[M+CH3COO]- 266.052621 186.0
[M+Na-2H]- 228.013436 140.7
[M]+ 207.03822142 144.5
[M]- 207.03931858 144.5
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.