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

95
Patents

252.99643 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.00371 151.3
[M+Na]+ 275.98565 162.4
[M-H]- 251.98915 156.8
[M+NH4]+ 271.03025 170.1
[M+K]+ 291.95959 157.0
[M+H-H2O]+ 235.99369 146.0
[M+HCOO]- 297.99463 164.6
[M+CH3COO]- 312.01028 188.0
[M+Na-2H]- 273.97110 151.2
[M]+ 252.99588 155.9
[M]- 252.99698 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