CID 80503694

3-[2-(4-methyl-4h-1,2,4-triazol-3-yl)ethyl]aniline

Structural Information

Molecular Formula

C₁₁H₁₄N₄

SMILES

CN1C=NN=C1CCC2=CC(=CC=C2)N

InChI

InChI=1S/C11H14N4/c1-15-8-13-14-11(15)6-5-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6,12H2,1H3

InChIKey

JLTCDSXMGJZBBV-UHFFFAOYSA-N

Compound name

3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 202.12184 Da
Monoisotopic Mass: 1.0
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]+	203.129116	145.0
[M+Na]+	225.111058	154.0
[M-H]-	201.114564	147.7
[M+NH4]+	220.155663	161.5
[M+K]+	241.084998	150.0
[M+H-H2O]+	185.119100	135.9
[M+HCOO]-	247.120041	167.6
[M+CH3COO]-	261.135691	157.5
[M+Na-2H]-	223.096506	150.1
[M]+	202.12129142	144.4
[M]-	202.12238858	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe