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]+ 154.097486 132.8
[M+Na]+ 176.079428 141.5
[M-H]- 152.082934 132.7
[M+NH4]+ 171.124033 151.7
[M+K]+ 192.053368 140.9
[M+H-H2O]+ 136.087470 125.7
[M+HCOO]- 198.088411 152.6
[M+CH3COO]- 212.104061 175.9
[M+Na-2H]- 174.064876 139.1
[M]+ 153.08966142 133.9
[M]- 153.09075858 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