CID 165941636

4-amino-5-(2-chlorothiophen-3-yl)pentanoic acid hydrochloride

Structural Information

Molecular Formula
C9H12ClNO2S
SMILES
C1=CSC(=C1CC(CCC(=O)O)N)Cl
InChI
InChI=1S/C9H12ClNO2S/c10-9-6(3-4-14-9)5-7(11)1-2-8(12)13/h3-4,7H,1-2,5,11H2,(H,12,13)
InChIKey
IEEDVGUNUADKKD-UHFFFAOYSA-N
Compound name
4-amino-5-(2-chlorothiophen-3-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

233.02773 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.03501 150.7
[M+Na]+ 256.01695 158.0
[M-H]- 232.02045 152.7
[M+NH4]+ 251.06155 170.4
[M+K]+ 271.99089 153.4
[M+H-H2O]+ 216.02499 146.1
[M+HCOO]- 278.02593 163.4
[M+CH3COO]- 292.04158 186.6
[M+Na-2H]- 254.00240 148.8
[M]+ 233.02718 153.0
[M]- 233.02828 153.0
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