CID 15753778

136815-80-0

Structural Information

Molecular Formula
C16H11Cl2N3O2
SMILES
C1=CC(=CC=C1OC2=CC(=C(C=C2)C(=O)CN3C=NC=N3)Cl)Cl
InChI
InChI=1S/C16H11Cl2N3O2/c17-11-1-3-12(4-2-11)23-13-5-6-14(15(18)7-13)16(22)8-21-10-19-9-20-21/h1-7,9-10H,8H2
InChIKey
HCYKJGWQCCFTNV-UHFFFAOYSA-N
Compound name
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

62
Patents

347.02283 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.03011 174.6
[M+Na]+ 370.01205 184.9
[M-H]- 346.01555 179.9
[M+NH4]+ 365.05665 186.3
[M+K]+ 385.98599 178.0
[M+H-H2O]+ 330.02009 164.2
[M+HCOO]- 392.02103 185.8
[M+CH3COO]- 406.03668 185.1
[M+Na-2H]- 367.99750 176.5
[M]+ 347.02228 179.7
[M]- 347.02338 179.7
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