CID 1955694

554438-65-2

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]+ 311.084876 170.6
[M+Na]+ 333.066818 180.0
[M-H]- 309.070324 177.6
[M+NH4]+ 328.111423 184.4
[M+K]+ 349.040758 174.0
[M+H-H2O]+ 293.074860 162.3
[M+HCOO]- 355.075801 186.9
[M+CH3COO]- 369.091451 181.9
[M+Na-2H]- 331.052266 170.4
[M]+ 310.07705142 173.3
[M]- 310.07814858 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.