CID 11790593

1-[5-methyl-1-(4-methylphenyl)-1h-1,2,3-triazol-4-yl]ethan-1-one

Structural Information

Molecular Formula
C12H13N3O
SMILES
CC1=CC=C(C=C1)N2C(=C(N=N2)C(=O)C)C
InChI
InChI=1S/C12H13N3O/c1-8-4-6-11(7-5-8)15-9(2)12(10(3)16)13-14-15/h4-7H,1-3H3
InChIKey
JZNCZWHUBOFGPJ-UHFFFAOYSA-N
Compound name
1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

215.10587 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.113146 147.3
[M+Na]+ 238.095088 157.6
[M-H]- 214.098594 151.0
[M+NH4]+ 233.139693 164.1
[M+K]+ 254.069028 154.3
[M+H-H2O]+ 198.103130 138.8
[M+HCOO]- 260.104071 168.6
[M+CH3COO]- 274.119721 189.6
[M+Na-2H]- 236.080536 150.5
[M]+ 215.10532142 149.4
[M]- 215.10641858 149.4
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

No patent data available for this compound.