CID 139022717

2-amino-3-(5-sulfanylpyridin-3-yl)propanoic acid dihydrochloride

Structural Information

Molecular Formula
C8H10N2O2S
SMILES
C1=C(C=NC=C1S)CC(C(=O)O)N
InChI
InChI=1S/C8H10N2O2S/c9-7(8(11)12)2-5-1-6(13)4-10-3-5/h1,3-4,7,13H,2,9H2,(H,11,12)
InChIKey
SQXZECFEWUBFQR-UHFFFAOYSA-N
Compound name
2-amino-3-(5-sulfanylpyridin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

198.0463 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.05358 140.6
[M+Na]+ 221.03552 147.8
[M-H]- 197.03902 141.4
[M+NH4]+ 216.08012 157.8
[M+K]+ 237.00946 144.8
[M+H-H2O]+ 181.04356 134.2
[M+HCOO]- 243.04450 156.3
[M+CH3COO]- 257.06015 182.5
[M+Na-2H]- 219.02097 142.0
[M]+ 198.04575 140.4
[M]- 198.04685 140.4
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