CID 16372

3-(sulfanylcarbamoyl)-l-alanine

Structural Information

Molecular Formula
C4H8N2O3S
SMILES
C([C@@H](C(=O)O)N)C(=O)NS
InChI
InChI=1S/C4H8N2O3S/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKey
XIQSDJATPSOWKM-REOHCLBHSA-N
Compound name
(2S)-2-amino-4-oxo-4-(sulfanylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.02556 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.032836 133.0
[M+Na]+ 187.014778 138.2
[M-H]- 163.018284 131.4
[M+NH4]+ 182.059383 151.9
[M+K]+ 202.988718 137.3
[M+H-H2O]+ 147.022820 127.3
[M+HCOO]- 209.023761 149.4
[M+CH3COO]- 223.039411 177.8
[M+Na-2H]- 185.000226 133.1
[M]+ 164.02501142 131.7
[M]- 164.02610858 131.7
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