CID 193439

2-(1h-1,2,4-triazol-5-yl)ethan-1-amine dihydrochloride

Structural Information

Molecular Formula
C4H8N4
SMILES
C1=NNC(=N1)CCN
InChI
InChI=1S/C4H8N4/c5-2-1-4-6-3-7-8-4/h3H,1-2,5H2,(H,6,7,8)
InChIKey
GQJKIUVXXQXJFO-UHFFFAOYSA-N
Compound name
2-(1H-1,2,4-triazol-5-yl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

160
Patents

112.0749 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.08218 120.8
[M+Na]+ 135.06412 129.0
[M-H]- 111.06762 118.6
[M+NH4]+ 130.10872 139.9
[M+K]+ 151.03806 127.1
[M+H-H2O]+ 95.072160 113.1
[M+HCOO]- 157.07310 142.6
[M+CH3COO]- 171.08875 166.1
[M+Na-2H]- 133.04957 128.0
[M]+ 112.07435 117.4
[M]- 112.07545 117.4
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