CID 504997

N-(3,5-dichlorophenyl)-n-(2-naphthylmethyl)-3-oxo-3-(1h-1,2,4-triazol-3-yl)propanamide

Structural Information

Molecular Formula
C22H16Cl2N4O2
SMILES
C1=CC=C2C=C(C=CC2=C1)CN(C3=CC(=CC(=C3)Cl)Cl)C(=O)CC(=O)C4=NC=NN4
InChI
InChI=1S/C22H16Cl2N4O2/c23-17-8-18(24)10-19(9-17)28(21(30)11-20(29)22-25-13-26-27-22)12-14-5-6-15-3-1-2-4-16(15)7-14/h1-10,13H,11-12H2,(H,25,26,27)
InChIKey
OKRKBKVNFORPHH-UHFFFAOYSA-N
Compound name
N-(3,5-dichlorophenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-(1H-1,2,4-triazol-5-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.06503 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.07231 198.1
[M+Na]+ 461.05425 206.7
[M-H]- 437.05775 204.4
[M+NH4]+ 456.09885 206.5
[M+K]+ 477.02819 198.7
[M+H-H2O]+ 421.06229 187.1
[M+HCOO]- 483.06323 207.8
[M+CH3COO]- 497.07888 206.5
[M+Na-2H]- 459.03970 199.6
[M]+ 438.06448 203.5
[M]- 438.06558 203.5
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.