CID 79316814

3-(azetidin-3-yl)-5-methyl-1h-1,2,4-triazole dihydrochloride

Structural Information

Molecular Formula
C6H10N4
SMILES
CC1=NC(=NN1)C2CNC2
InChI
InChI=1S/C6H10N4/c1-4-8-6(10-9-4)5-2-7-3-5/h5,7H,2-3H2,1H3,(H,8,9,10)
InChIKey
YMZJZOHRUAGUGH-UHFFFAOYSA-N
Compound name
3-(azetidin-3-yl)-5-methyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

138.09055 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.097826 128.6
[M+Na]+ 161.079768 135.7
[M-H]- 137.083274 127.3
[M+NH4]+ 156.124373 138.9
[M+K]+ 177.053708 135.5
[M+H-H2O]+ 121.087810 115.4
[M+HCOO]- 183.088751 144.8
[M+CH3COO]- 197.104401 171.6
[M+Na-2H]- 159.065216 133.4
[M]+ 138.09000142 132.6
[M]- 138.09109858 132.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.