CID 7130840

4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid

Structural Information

Molecular Formula
C13H14N2O2S
SMILES
C1=CC=C(C=C1)C2=CSC(=N2)NCCCC(=O)O
InChI
InChI=1S/C13H14N2O2S/c16-12(17)7-4-8-14-13-15-11(9-18-13)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,15)(H,16,17)
InChIKey
IMNKPPYHTUWMSR-UHFFFAOYSA-N
Compound name
4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

262.0776 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08488 157.9
[M+Na]+ 285.06682 164.8
[M-H]- 261.07032 162.2
[M+NH4]+ 280.11142 174.5
[M+K]+ 301.04076 160.4
[M+H-H2O]+ 245.07486 150.5
[M+HCOO]- 307.07580 176.2
[M+CH3COO]- 321.09145 192.8
[M+Na-2H]- 283.05227 159.4
[M]+ 262.07705 159.7
[M]- 262.07815 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.