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

2
Patents

233.02773 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.035006 150.7
[M+Na]+ 256.016948 158.0
[M-H]- 232.020454 152.7
[M+NH4]+ 251.061553 170.4
[M+K]+ 271.990888 153.4
[M+H-H2O]+ 216.024990 146.1
[M+HCOO]- 278.025931 163.4
[M+CH3COO]- 292.041581 186.6
[M+Na-2H]- 254.002396 148.8
[M]+ 233.02718142 153.0
[M]- 233.02827858 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