CID 37532

36774-70-6

Structural Information

Molecular Formula

C₁₅H₁₁NO₃S

SMILES

C1=CC=C(C(=C1)C2=NC3=C(S2)C=CC(=C3)CC(=O)O)O

InChI

InChI=1S/C15H11NO3S/c17-12-4-2-1-3-10(12)15-16-11-7-9(8-14(18)19)5-6-13(11)20-15/h1-7,17H,8H2,(H,18,19)

InChIKey

DBDGIESKIDQGRA-UHFFFAOYSA-N

Compound name

2-[2-(2-hydroxyphenyl)-1,3-benzothiazol-5-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 285.04596 Da
Monoisotopic Mass: 3.1
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]+	286.053236	161.5
[M+Na]+	308.035178	172.0
[M-H]-	284.038684	166.6
[M+NH4]+	303.079783	178.3
[M+K]+	324.009118	166.4
[M+H-H2O]+	268.043220	155.2
[M+HCOO]-	330.044161	178.2
[M+CH3COO]-	344.059811	173.7
[M+Na-2H]-	306.020626	163.9
[M]+	285.04541142	165.5
[M]-	285.04650858	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe