CID 486519

Schembl5623498

Structural Information

Molecular Formula
C23H17ClN4O3
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)OCC(=O)NC3=CC=C(C=C3)N4C=NC=N4
InChI
InChI=1S/C23H17ClN4O3/c24-17-6-11-21(20(12-17)23(30)16-4-2-1-3-5-16)31-13-22(29)27-18-7-9-19(10-8-18)28-15-25-14-26-28/h1-12,14-15H,13H2,(H,27,29)
InChIKey
WMEGIJGGJJQNHS-UHFFFAOYSA-N
Compound name
2-(2-benzoyl-4-chlorophenoxy)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

432.0989 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.10618 199.6
[M+Na]+ 455.08812 206.4
[M-H]- 431.09162 208.5
[M+NH4]+ 450.13272 206.1
[M+K]+ 471.06206 199.4
[M+H-H2O]+ 415.09616 187.1
[M+HCOO]- 477.09710 215.2
[M+CH3COO]- 491.11275 208.0
[M+Na-2H]- 453.07357 200.9
[M]+ 432.09835 202.9
[M]- 432.09945 202.9
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

patents stripe