CID 13827

Butyric acid, 4-amino-2-mercapto-

Structural Information

Molecular Formula
C4H9NO2S
SMILES
C(CN)C(C(=O)O)S
InChI
InChI=1S/C4H9NO2S/c5-2-1-3(8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
InChIKey
KFSKBSQZHMNWEO-UHFFFAOYSA-N
Compound name
4-amino-2-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

135.0354 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.042676 126.9
[M+Na]+ 158.024618 133.1
[M-H]- 134.028124 125.5
[M+NH4]+ 153.069223 147.7
[M+K]+ 173.998558 132.0
[M+H-H2O]+ 118.032660 122.0
[M+HCOO]- 180.033601 143.1
[M+CH3COO]- 194.049251 171.2
[M+Na-2H]- 156.010066 127.7
[M]+ 135.03485142 126.5
[M]- 135.03594858 126.5
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

patents stripe