CID 94686

Benzofenap

Structural Information

Molecular Formula
C22H20Cl2N2O3
SMILES
CC1=CC=C(C=C1)C(=O)COC2=C(C(=NN2C)C)C(=O)C3=C(C(=C(C=C3)Cl)C)Cl
InChI
InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3
InChIKey
JDWQITFHZOBBFE-UHFFFAOYSA-N
Compound name
2-[4-(2,4-dichloro-3-methylbenzoyl)-2,5-dimethylpyrazol-3-yl]oxy-1-(4-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

20380
Patents

430.08508 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.09236 198.2
[M+Na]+ 453.07430 209.3
[M-H]- 429.07780 205.9
[M+NH4]+ 448.11890 209.0
[M+K]+ 469.04824 202.2
[M+H-H2O]+ 413.08234 189.4
[M+HCOO]- 475.08328 208.4
[M+CH3COO]- 489.09893 228.8
[M+Na-2H]- 451.05975 193.5
[M]+ 430.08453 207.1
[M]- 430.08563 207.1
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