CID 401566

Nsc715261

Structural Information

Molecular Formula

C₁₄H₁₀ClNO

SMILES

C1=CC=C2C(=C1)N=C(O2)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C14H10ClNO/c15-11-7-5-10(6-8-11)9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2

InChIKey

VMQKODHMSRWEMH-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenyl)methyl]-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 5
Patents: 243.04509 Da
Monoisotopic Mass: 4.3
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]+	244.05237	150.9
[M+Na]+	266.03431	162.8
[M-H]-	242.03781	158.5
[M+NH4]+	261.07891	169.7
[M+K]+	282.00825	157.8
[M+H-H2O]+	226.04235	143.9
[M+HCOO]-	288.04329	170.6
[M+CH3COO]-	302.05894	165.1
[M+Na-2H]-	264.01976	158.8
[M]+	243.04454	156.4
[M]-	243.04564	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe