CID 12278507

34297-27-3

Structural Information

Molecular Formula
C6H13NO2S
SMILES
CC(C)([C@H](C(=O)OC)N)S
InChI
InChI=1S/C6H13NO2S/c1-6(2,10)4(7)5(8)9-3/h4,10H,7H2,1-3H3/t4-/m0/s1
InChIKey
FIXGPNLTDAUQQF-BYPYZUCNSA-N
Compound name
methyl (2S)-2-amino-3-methyl-3-sulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

132
Patents

163.0667 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.073976 135.4
[M+Na]+ 186.055918 141.8
[M-H]- 162.059424 135.5
[M+NH4]+ 181.100523 156.1
[M+K]+ 202.029858 141.5
[M+H-H2O]+ 146.063960 130.6
[M+HCOO]- 208.064901 151.1
[M+CH3COO]- 222.080551 179.5
[M+Na-2H]- 184.041366 136.6
[M]+ 163.06615142 137.2
[M]- 163.06724858 137.2
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