CID 2823339

345953-58-4

Structural Information

Molecular Formula

C₁₅H₁₃N₃O₂

SMILES

COC(=O)C1=CC=C(C=C1)CN2C3=CC=CC=C3N=N2

InChI

InChI=1S/C15H13N3O2/c1-20-15(19)12-8-6-11(7-9-12)10-18-14-5-3-2-4-13(14)16-17-18/h2-9H,10H2,1H3

InChIKey

HSLJIOGNIIZZOF-UHFFFAOYSA-N

Compound name

methyl 4-(benzotriazol-1-ylmethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 12
Patents: 267.10077 Da
Monoisotopic Mass: 2.7
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]+	268.108046	159.8
[M+Na]+	290.089988	170.0
[M-H]-	266.093494	164.2
[M+NH4]+	285.134593	174.9
[M+K]+	306.063928	165.6
[M+H-H2O]+	250.098030	150.2
[M+HCOO]-	312.098971	181.4
[M+CH3COO]-	326.114621	172.1
[M+Na-2H]-	288.075436	165.9
[M]+	267.10022142	163.8
[M]-	267.10131858	163.8

Literature stripe

literature stripe

Patent stripe

patents stripe