CID 3043972

Brn 1005608

Structural Information

Molecular Formula

C₁₅H₁₀ClNO₃

SMILES

C1=CC(=C2C(=C1)C(=NO2)C3=CC=C(C=C3)Cl)CC(=O)O

InChI

InChI=1S/C15H10ClNO3/c16-11-6-4-9(5-7-11)14-12-3-1-2-10(8-13(18)19)15(12)20-17-14/h1-7H,8H2,(H,18,19)

InChIKey

QBMKKLPAYGGRRP-UHFFFAOYSA-N

Compound name

2-[3-(4-chlorophenyl)-1,2-benzoxazol-7-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 287.0349 Da
Monoisotopic Mass: 3.5
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]+	288.042176	161.0
[M+Na]+	310.024118	172.5
[M-H]-	286.027624	167.7
[M+NH4]+	305.068723	177.2
[M+K]+	325.998058	167.6
[M+H-H2O]+	270.032160	154.3
[M+HCOO]-	332.033101	178.4
[M+CH3COO]-	346.048751	174.1
[M+Na-2H]-	308.009566	166.2
[M]+	287.03435142	167.1
[M]-	287.03544858	167.1

Literature stripe

literature stripe

Patent stripe

patents stripe