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]+ 263.084876 157.9
[M+Na]+ 285.066818 164.8
[M-H]- 261.070324 162.2
[M+NH4]+ 280.111423 174.5
[M+K]+ 301.040758 160.4
[M+H-H2O]+ 245.074860 150.5
[M+HCOO]- 307.075801 176.2
[M+CH3COO]- 321.091451 192.8
[M+Na-2H]- 283.052266 159.4
[M]+ 262.07705142 159.7
[M]- 262.07814858 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.