CID 2768679

54001-17-1

Structural Information

Molecular Formula
C11H8ClNO2S
SMILES
CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C11H8ClNO2S/c1-6-9(11(14)15)16-10(13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
InChIKey
LZNWUXDMQPUUDR-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

109
Patents

252.99643 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.003706 151.3
[M+Na]+ 275.985648 162.4
[M-H]- 251.989154 156.8
[M+NH4]+ 271.030253 170.1
[M+K]+ 291.959588 157.0
[M+H-H2O]+ 235.993690 146.0
[M+HCOO]- 297.994631 164.6
[M+CH3COO]- 312.010281 188.0
[M+Na-2H]- 273.971096 151.2
[M]+ 252.99588142 155.9
[M]- 252.99697858 155.9
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

patents stripe