CID 71757555

4-(difluoromethyl)-2-phenyl-1,3-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C11H7F2NO2S
SMILES
C1=CC=C(C=C1)C2=NC(=C(S2)C(=O)O)C(F)F
InChI
InChI=1S/C11H7F2NO2S/c12-9(13)7-8(11(15)16)17-10(14-7)6-4-2-1-3-5-6/h1-5,9H,(H,15,16)
InChIKey
QWBANUPLXZVFNL-UHFFFAOYSA-N
Compound name
4-(difluoromethyl)-2-phenyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.01656 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.02384 149.9
[M+Na]+ 278.00578 159.2
[M-H]- 254.00928 152.3
[M+NH4]+ 273.05038 167.2
[M+K]+ 293.97972 155.0
[M+H-H2O]+ 238.01382 141.7
[M+HCOO]- 300.01476 164.7
[M+CH3COO]- 314.03041 189.3
[M+Na-2H]- 275.99123 148.8
[M]+ 255.01601 149.5
[M]- 255.01711 149.5
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.