CID 139595461

4-(4-chlorophenyl)-1-(1h-1,2,4-triazol-1-yl)butan-2-one

Structural Information

Molecular Formula
C12H12ClN3O
SMILES
C1=CC(=CC=C1CCC(=O)CN2C=NC=N2)Cl
InChI
InChI=1S/C12H12ClN3O/c13-11-4-1-10(2-5-11)3-6-12(17)7-16-9-14-8-15-16/h1-2,4-5,8-9H,3,6-7H2
InChIKey
ISNFABYLLXYESP-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2
Patents

249.0669 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.07418 153.8
[M+Na]+ 272.05612 162.7
[M-H]- 248.05962 156.2
[M+NH4]+ 267.10072 169.2
[M+K]+ 288.03006 157.7
[M+H-H2O]+ 232.06416 144.5
[M+HCOO]- 294.06510 170.2
[M+CH3COO]- 308.08075 191.0
[M+Na-2H]- 270.04157 157.7
[M]+ 249.06635 156.7
[M]- 249.06745 156.7
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.