CID 14978342

153334-29-3

Structural Information

Molecular Formula
C4H5N3O
SMILES
CC(=O)C1=NC=NN1
InChI
InChI=1S/C4H5N3O/c1-3(8)4-5-2-6-7-4/h2H,1H3,(H,5,6,7)
InChIKey
GYKQWOBXJHLLAP-UHFFFAOYSA-N
Compound name
1-(1H-1,2,4-triazol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

111.04326 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.050536 119.5
[M+Na]+ 134.032478 128.5
[M-H]- 110.035984 118.0
[M+NH4]+ 129.077083 139.1
[M+K]+ 150.006418 127.4
[M+H-H2O]+ 94.040520 112.3
[M+HCOO]- 156.041461 140.3
[M+CH3COO]- 170.057111 163.9
[M+Na-2H]- 132.017926 126.0
[M]+ 111.04271142 118.0
[M]- 111.04380858 118.0
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