CID 102434615

1151920-05-6

Structural Information

Molecular Formula

C₁₂H₁₃N₃

SMILES

C1CC1C2=CN(N=N2)CC3=CC=CC=C3

InChI

InChI=1S/C12H13N3/c1-2-4-10(5-3-1)8-15-9-12(13-14-15)11-6-7-11/h1-5,9,11H,6-8H2

InChIKey

LLTPSKKYXLMCEX-UHFFFAOYSA-N

Compound name

1-benzyl-4-cyclopropyltriazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 199.11095 Da
Monoisotopic Mass: 1.9
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]+	200.11823	149.6
[M+Na]+	222.10017	159.9
[M-H]-	198.10367	155.9
[M+NH4]+	217.14477	161.6
[M+K]+	238.07411	155.0
[M+H-H2O]+	182.10821	140.0
[M+HCOO]-	244.10915	172.1
[M+CH3COO]-	258.12480	161.8
[M+Na-2H]-	220.08562	154.9
[M]+	199.11040	151.3
[M]-	199.11150	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe