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

260
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

literature stripe

Patent stripe

patents stripe