CID 68973813

Methyl 2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate hydrochloride

Structural Information

Molecular Formula
C8H9Cl2NO2S
SMILES
COC(=O)C(CC1=C(SC(=C1)Cl)Cl)N
InChI
InChI=1S/C8H9Cl2NO2S/c1-13-8(12)5(11)2-4-3-6(9)14-7(4)10/h3,5H,2,11H2,1H3
InChIKey
YQICUKFRYZLYQE-UHFFFAOYSA-N
Compound name
methyl 2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

252.9731 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.98038 151.8
[M+Na]+ 275.96232 161.1
[M-H]- 251.96582 155.3
[M+NH4]+ 271.00692 172.2
[M+K]+ 291.93626 156.3
[M+H-H2O]+ 235.97036 148.4
[M+HCOO]- 297.97130 161.3
[M+CH3COO]- 311.98695 191.2
[M+Na-2H]- 273.94777 149.6
[M]+ 252.97255 156.7
[M]- 252.97365 156.7
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