CID 574645

21532-07-0

Structural Information

Molecular Formula

C₃H₇N₅

SMILES

CC1=NN=C(N1N)N

InChI

InChI=1S/C3H7N5/c1-2-6-7-3(4)8(2)5/h5H2,1H3,(H2,4,7)

InChIKey

UHOFPBXQUTZOKZ-UHFFFAOYSA-N

Compound name

5-methyl-1,2,4-triazole-3,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 227
Patents: 113.070145 Da
Monoisotopic Mass: -0.8
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]+	114.077421	120.0
[M+Na]+	136.059363	130.2
[M-H]-	112.062869	119.9
[M+NH4]+	131.103968	139.9
[M+K]+	152.033303	128.8
[M+H-H2O]+	96.067405	112.6
[M+HCOO]-	158.068346	144.2
[M+CH3COO]-	172.083996	172.3
[M+Na-2H]-	134.044811	126.2
[M]+	113.06959642	117.3
[M]-	113.07069358	117.3

Literature stripe

literature stripe

Patent stripe

patents stripe