CID 55269643

2-amino-3-(5-cyanothiophen-3-yl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C8H8N2O2S
SMILES
C1=C(SC=C1CC(C(=O)O)N)C#N
InChI
InChI=1S/C8H8N2O2S/c9-3-6-1-5(4-13-6)2-7(10)8(11)12/h1,4,7H,2,10H2,(H,11,12)
InChIKey
IZCFXPSUWJMCQB-UHFFFAOYSA-N
Compound name
2-amino-3-(5-cyanothiophen-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

196.03065 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.03793 149.7
[M+Na]+ 219.01987 159.0
[M-H]- 195.02337 152.1
[M+NH4]+ 214.06447 168.0
[M+K]+ 234.99381 156.3
[M+H-H2O]+ 179.02791 137.5
[M+HCOO]- 241.02885 164.0
[M+CH3COO]- 255.04450 193.4
[M+Na-2H]- 217.00532 148.6
[M]+ 196.03010 144.7
[M]- 196.03120 144.7
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