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]+ 216.11315 147.3
[M+Na]+ 238.09509 157.6
[M-H]- 214.09859 151.0
[M+NH4]+ 233.13969 164.1
[M+K]+ 254.06903 154.3
[M+H-H2O]+ 198.10313 138.8
[M+HCOO]- 260.10407 168.6
[M+CH3COO]- 274.11972 189.6
[M+Na-2H]- 236.08054 150.5
[M]+ 215.10532 149.4
[M]- 215.10642 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.