CID 1955694

2-[4-(4-methylphenyl)-2-(pyridin-3-yl)-1,3-thiazol-5-yl]acetic acid

Structural Information

Molecular Formula
C17H14N2O2S
SMILES
CC1=CC=C(C=C1)C2=C(SC(=N2)C3=CN=CC=C3)CC(=O)O
InChI
InChI=1S/C17H14N2O2S/c1-11-4-6-12(7-5-11)16-14(9-15(20)21)22-17(19-16)13-3-2-8-18-10-13/h2-8,10H,9H2,1H3,(H,20,21)
InChIKey
HPGOPLQHCDPWKE-UHFFFAOYSA-N
Compound name
2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

310.0776 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08488 170.6
[M+Na]+ 333.06682 180.0
[M-H]- 309.07032 177.6
[M+NH4]+ 328.11142 184.4
[M+K]+ 349.04076 174.0
[M+H-H2O]+ 293.07486 162.3
[M+HCOO]- 355.07580 186.9
[M+CH3COO]- 369.09145 181.9
[M+Na-2H]- 331.05227 170.4
[M]+ 310.07705 173.3
[M]- 310.07815 173.3
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.