CID 37538

36782-49-7

Structural Information

Molecular Formula
C15H10ClNO2S
SMILES
C1=CC(=CC=C1C2=NC3=C(S2)C=CC(=C3)CC(=O)O)Cl
InChI
InChI=1S/C15H10ClNO2S/c16-11-4-2-10(3-5-11)15-17-12-7-9(8-14(18)19)1-6-13(12)20-15/h1-7H,8H2,(H,18,19)
InChIKey
FJGLVTYWNCZPBL-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.0121 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.01938 164.5
[M+Na]+ 326.00132 176.4
[M-H]- 302.00482 170.9
[M+NH4]+ 321.04592 182.3
[M+K]+ 341.97526 169.6
[M+H-H2O]+ 286.00936 158.7
[M+HCOO]- 348.01030 177.9
[M+CH3COO]- 362.02595 177.2
[M+Na-2H]- 323.98677 166.6
[M]+ 303.01155 171.0
[M]- 303.01265 171.0
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