CID 5276265

2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one

Structural Information

Molecular Formula
C13H15N3O
SMILES
CCC(C)C(=O)C1=CN(N=N1)C2=CC=CC=C2
InChI
InChI=1S/C13H15N3O/c1-3-10(2)13(17)12-9-16(15-14-12)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
InChIKey
BPOFSOHSEGKZFV-UHFFFAOYSA-N
Compound name
2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

229.1215 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.12878 152.2
[M+Na]+ 252.11072 159.9
[M-H]- 228.11422 155.0
[M+NH4]+ 247.15532 167.7
[M+K]+ 268.08466 156.8
[M+H-H2O]+ 212.11876 143.0
[M+HCOO]- 274.11970 172.2
[M+CH3COO]- 288.13535 191.1
[M+Na-2H]- 250.09617 155.2
[M]+ 229.12095 153.2
[M]- 229.12205 153.2
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

No patent data available for this compound.