CID 215203

35195-87-0

Structural Information

Molecular Formula

C₁₁H₈ClNO₂S

SMILES

CC1=CSC(=N1)C2=CC(=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C11H8ClNO2S/c1-6-5-16-10(13-6)7-2-3-9(12)8(4-7)11(14)15/h2-5H,1H3,(H,14,15)

InChIKey

GVRSIMXHZQKRAH-UHFFFAOYSA-N

Compound name

2-chloro-5-(4-methyl-1,3-thiazol-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 252.99643 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe