CID 84648535

1971124-39-6

Structural Information

Molecular Formula

C₆H₁₂N₄

SMILES

CC1=NNN=C1CCCN

InChI

InChI=1S/C6H12N4/c1-5-6(3-2-4-7)9-10-8-5/h2-4,7H2,1H3,(H,8,9,10)

InChIKey

SGBUUHYQJQZIEF-UHFFFAOYSA-N

Compound name

3-(5-methyl-2H-triazol-4-yl)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 140.1062 Da
Monoisotopic Mass: -0.3
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]+	141.113476	130.1
[M+Na]+	163.095418	138.5
[M-H]-	139.098924	128.1
[M+NH4]+	158.140023	148.5
[M+K]+	179.069358	136.0
[M+H-H2O]+	123.103460	122.4
[M+HCOO]-	185.104401	151.4
[M+CH3COO]-	199.120051	173.3
[M+Na-2H]-	161.080866	135.6
[M]+	140.10565142	127.9
[M]-	140.10674858	127.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe