CID 15321452

1-(5-methyl-1-phenyl-1h-1,2,3-triazol-4-yl)ethan-1-one

Structural Information

Molecular Formula
C11H11N3O
SMILES
CC1=C(N=NN1C2=CC=CC=C2)C(=O)C
InChI
InChI=1S/C11H11N3O/c1-8-11(9(2)15)12-13-14(8)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKey
IRULHKBULHXTIX-UHFFFAOYSA-N
Compound name
1-(5-methyl-1-phenyltriazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

201.09021 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.097486 143.0
[M+Na]+ 224.079428 152.7
[M-H]- 200.082934 146.4
[M+NH4]+ 219.124033 160.0
[M+K]+ 240.053368 149.7
[M+H-H2O]+ 184.087470 134.3
[M+HCOO]- 246.088411 164.6
[M+CH3COO]- 260.104061 185.4
[M+Na-2H]- 222.064876 147.4
[M]+ 201.08966142 144.2
[M]- 201.09075858 144.2
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