CID 58728387

3-methyl-3-(1h-1,2,4-triazol-1-yl)butan-2-one

Structural Information

Molecular Formula
C7H11N3O
SMILES
CC(=O)C(C)(C)N1C=NC=N1
InChI
InChI=1S/C7H11N3O/c1-6(11)7(2,3)10-5-8-4-9-10/h4-5H,1-3H3
InChIKey
HYIOOBSVQLUCSH-UHFFFAOYSA-N
Compound name
3-methyl-3-(1,2,4-triazol-1-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

153.09021 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.09749 132.8
[M+Na]+ 176.07943 141.5
[M-H]- 152.08293 132.7
[M+NH4]+ 171.12403 151.7
[M+K]+ 192.05337 140.9
[M+H-H2O]+ 136.08747 125.7
[M+HCOO]- 198.08841 152.6
[M+CH3COO]- 212.10406 175.9
[M+Na-2H]- 174.06488 139.1
[M]+ 153.08966 133.9
[M]- 153.09076 133.9
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