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]+ 208.04605 144.2
[M+Na]+ 230.02799 148.4
[M-H]- 206.03149 142.3
[M+NH4]+ 225.07259 162.0
[M+K]+ 246.00193 145.5
[M+H-H2O]+ 190.03603 138.4
[M+HCOO]- 252.03697 151.8
[M+CH3COO]- 266.05262 186.0
[M+Na-2H]- 228.01344 140.7
[M]+ 207.03822 144.5
[M]- 207.03932 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.