CID 100877

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

Structural Information

Molecular Formula
C8H13N3O
SMILES
CC(C)(C)C(=O)CN1C=NC=N1
InChI
InChI=1S/C8H13N3O/c1-8(2,3)7(12)4-11-6-9-5-10-11/h5-6H,4H2,1-3H3
InChIKey
FMWWRALTYIWZEB-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

340
Patents

167.10587 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.11315 137.7
[M+Na]+ 190.09509 146.0
[M-H]- 166.09859 137.5
[M+NH4]+ 185.13969 156.1
[M+K]+ 206.06903 145.2
[M+H-H2O]+ 150.10313 130.4
[M+HCOO]- 212.10407 157.2
[M+CH3COO]- 226.11972 178.3
[M+Na-2H]- 188.08054 143.4
[M]+ 167.10532 139.0
[M]- 167.10642 139.0
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

No patent data available for this compound.