CID 26793272

173459-80-8

Structural Information

Molecular Formula

C₁₆H₁₄N₄O₃

SMILES

C1=CC=C(C=C1)COC(=O)NCC(=O)N2C3=CC=CC=C3N=N2

InChI

InChI=1S/C16H14N4O3/c21-15(20-14-9-5-4-8-13(14)18-19-20)10-17-16(22)23-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,22)

InChIKey

GXIYFGDLDAFXEF-UHFFFAOYSA-N

Compound name

benzyl N-[2-(benzotriazol-1-yl)-2-oxoethyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 310.1066 Da
Monoisotopic Mass: 2.2
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]+	311.113876	169.1
[M+Na]+	333.095818	176.9
[M-H]-	309.099324	173.3
[M+NH4]+	328.140423	181.7
[M+K]+	349.069758	172.9
[M+H-H2O]+	293.103860	158.9
[M+HCOO]-	355.104801	190.8
[M+CH3COO]-	369.120451	203.8
[M+Na-2H]-	331.081266	175.3
[M]+	310.10605142	172.4
[M]-	310.10714858	172.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe