CID 68972327

2-amino-3-(2,5-dichlorothiophen-3-yl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C7H7Cl2NO2S
SMILES
C1=C(SC(=C1CC(C(=O)O)N)Cl)Cl
InChI
InChI=1S/C7H7Cl2NO2S/c8-5-2-3(6(9)13-5)1-4(10)7(11)12/h2,4H,1,10H2,(H,11,12)
InChIKey
VORSHCWTZIFIRK-UHFFFAOYSA-N
Compound name
2-amino-3-(2,5-dichlorothiophen-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

238.95746 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.96474 146.9
[M+Na]+ 261.94668 156.1
[M-H]- 237.95018 149.1
[M+NH4]+ 256.99128 167.0
[M+K]+ 277.92062 150.7
[M+H-H2O]+ 221.95472 144.0
[M+HCOO]- 283.95566 155.3
[M+CH3COO]- 297.97131 186.5
[M+Na-2H]- 259.93213 144.8
[M]+ 238.95691 149.7
[M]- 238.95801 149.7
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