CID 26596874

3507-53-7

Structural Information

Molecular Formula

C₈H₄ClNO₂S

SMILES

C1=CC2=C(C=C1Cl)N=C(S2)C(=O)O

InChI

InChI=1S/C8H4ClNO2S/c9-4-1-2-6-5(3-4)10-7(13-6)8(11)12/h1-3H,(H,11,12)

InChIKey

TZCPBIKLIIUHTD-UHFFFAOYSA-N

Compound name

5-chloro-1,3-benzothiazole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 212.96513 Da
Monoisotopic Mass: 2.9
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]+	213.97241	139.3
[M+Na]+	235.95435	153.4
[M+NH4]+	230.99895	148.6
[M+K]+	251.92829	146.7
[M-H]-	211.95785	140.7
[M+Na-2H]-	233.93980	145.1
[M]+	212.96458	142.5
[M]-	212.96568	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe