CID 19884207

Schembl7407955

Structural Information

Molecular Formula
C3H5N3O
SMILES
CC1=NNNC1=O
InChI
InChI=1S/C3H5N3O/c1-2-3(7)5-6-4-2/h1H3,(H2,4,5,6,7)
InChIKey
DRUROWJFUBRKLH-UHFFFAOYSA-N
Compound name
4-methyl-1,2-dihydrotriazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

99.04326 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.050536 115.9
[M+Na]+ 122.032478 126.2
[M-H]- 98.035984 113.5
[M+NH4]+ 117.077083 135.8
[M+K]+ 138.006418 123.9
[M+H-H2O]+ 82.040520 109.4
[M+HCOO]- 144.041461 136.6
[M+CH3COO]- 158.057111 158.7
[M+Na-2H]- 120.017926 122.9
[M]+ 99.04271142 113.2
[M]- 99.04380858 113.2
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

patents stripe