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

literature stripe

Patent stripe

patents stripe