CID 242620

6340-29-0

Structural Information

Molecular Formula

C₁₄H₉NO₂S

SMILES

C1=CC=C(C(=C1)C2=NC3=CC=CC=C3S2)C(=O)O

InChI

InChI=1S/C14H9NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h1-8H,(H,16,17)

InChIKey

IUHKJRBEJIXPHA-UHFFFAOYSA-N

Compound name

2-(1,3-benzothiazol-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 46
Patents: 255.0354 Da
Monoisotopic Mass: 3.8
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]+	256.04268	153.3
[M+Na]+	278.02462	168.3
[M+NH4]+	273.06922	162.6
[M+K]+	293.99856	160.8
[M-H]-	254.02812	157.4
[M+Na-2H]-	276.01007	161.9
[M]+	255.03485	157.2
[M]-	255.03595	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe