CID 3007380

104940-87-6

Structural Information

Molecular Formula
C6H7N3O
SMILES
CC(=O)C(=C)N1C=NC=N1
InChI
InChI=1S/C6H7N3O/c1-5(6(2)10)9-4-7-3-8-9/h3-4H,1H2,2H3
InChIKey
JCNKYWSKIBJYHN-UHFFFAOYSA-N
Compound name
3-(1,2,4-triazol-1-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

137.05891 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.066186 126.6
[M+Na]+ 160.048128 135.4
[M-H]- 136.051634 126.5
[M+NH4]+ 155.092733 145.8
[M+K]+ 176.022068 134.5
[M+H-H2O]+ 120.056170 119.1
[M+HCOO]- 182.057111 147.6
[M+CH3COO]- 196.072761 172.6
[M+Na-2H]- 158.033576 131.5
[M]+ 137.05836142 126.5
[M]- 137.05945858 126.5
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