CID 3007544

107741-23-1

Structural Information

Molecular Formula
C17H13Cl2N3O2
SMILES
C1=CC(=CC=C1C(=O)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O)Cl
InChI
InChI=1S/C17H13Cl2N3O2/c18-14-5-1-12(2-6-14)16(23)17(24,9-22-11-20-10-21-22)13-3-7-15(19)8-4-13/h1-8,10-11,24H,9H2
InChIKey
BYNQSWQNNJNNDS-UHFFFAOYSA-N
Compound name
1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

361.03848 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.04576 179.7
[M+Na]+ 384.02770 188.5
[M-H]- 360.03120 183.8
[M+NH4]+ 379.07230 190.0
[M+K]+ 400.00164 181.2
[M+H-H2O]+ 344.03574 169.9
[M+HCOO]- 406.03668 187.5
[M+CH3COO]- 420.05233 189.0
[M+Na-2H]- 382.01315 182.3
[M]+ 361.03793 182.6
[M]- 361.03903 182.6
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