CID 421615

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

Structural Information

Molecular Formula
C3H7N5
SMILES
CN1C(=NC(=N1)N)N
InChI
InChI=1S/C3H7N5/c1-8-3(5)6-2(4)7-8/h1H3,(H4,4,5,6,7)
InChIKey
REFNCKLJAUXDRN-UHFFFAOYSA-N
Compound name
1-methyl-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

113.070145 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe