CID 71695385

2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C13H11NO2S
SMILES
C1CC1C2=NC(=C(S2)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C13H11NO2S/c15-13(16)11-10(8-4-2-1-3-5-8)14-12(17-11)9-6-7-9/h1-5,9H,6-7H2,(H,15,16)
InChIKey
LTEWOOZGTYKUIH-UHFFFAOYSA-N
Compound name
2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

245.05106 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.05834 147.9
[M+Na]+ 268.04028 158.3
[M-H]- 244.04378 156.4
[M+NH4]+ 263.08488 160.9
[M+K]+ 284.01422 153.2
[M+H-H2O]+ 228.04832 141.3
[M+HCOO]- 290.04926 166.0
[M+CH3COO]- 304.06491 160.5
[M+Na-2H]- 266.02573 148.9
[M]+ 245.05051 151.8
[M]- 245.05161 151.8
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

patents stripe