CID 3050487

Brn 0614226

Structural Information

Molecular Formula
C11H10ClN3O
SMILES
CC1=NC(=NN1C(=O)C)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C11H10ClN3O/c1-7-13-11(14-15(7)8(2)16)9-3-5-10(12)6-4-9/h3-6H,1-2H3
InChIKey
PJZJQGCCUDQKRG-UHFFFAOYSA-N
Compound name
1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

235.05124 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.05852 149.4
[M+Na]+ 258.04046 160.8
[M-H]- 234.04396 152.8
[M+NH4]+ 253.08506 166.1
[M+K]+ 274.01440 156.0
[M+H-H2O]+ 218.04850 141.1
[M+HCOO]- 280.04944 166.2
[M+CH3COO]- 294.06509 189.7
[M+Na-2H]- 256.02591 152.4
[M]+ 235.05069 152.7
[M]- 235.05179 152.7
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.