CID 132307674

2126160-36-7

Structural Information

Molecular Formula
C13H10F3NO2S
SMILES
CC1=C(C=C(C=C1)C2=NC(=C(S2)C(=O)O)C)C(F)(F)F
InChI
InChI=1S/C13H10F3NO2S/c1-6-3-4-8(5-9(6)13(14,15)16)11-17-7(2)10(20-11)12(18)19/h3-5H,1-2H3,(H,18,19)
InChIKey
NCWPZMXCVAFYCH-UHFFFAOYSA-N
Compound name
4-methyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.03842 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.04570 161.3
[M+Na]+ 324.02764 172.2
[M-H]- 300.03114 163.0
[M+NH4]+ 319.07224 177.5
[M+K]+ 340.00158 167.1
[M+H-H2O]+ 284.03568 152.9
[M+HCOO]- 346.03662 173.8
[M+CH3COO]- 360.05227 199.3
[M+Na-2H]- 322.01309 159.4
[M]+ 301.03787 161.2
[M]- 301.03897 161.2
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

No patent data available for this compound.