CID 11307414

Benzeneacetamide, n-[4-[6-amino-5-cyano-4-(2,6-dichlorophenyl)-4h-pyran-2-yl]phenyl]-4-chloro-a-(1-methylethyl)-

Structural Information

Molecular Formula
C29H24Cl3N3O2
SMILES
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=CC=C(C=C2)C3=CC(C(=C(O3)N)C#N)C4=C(C=CC=C4Cl)Cl
InChI
InChI=1S/C29H24Cl3N3O2/c1-16(2)26(18-6-10-19(30)11-7-18)29(36)35-20-12-8-17(9-13-20)25-14-21(22(15-33)28(34)37-25)27-23(31)4-3-5-24(27)32/h3-14,16,21,26H,34H2,1-2H3,(H,35,36)
InChIKey
MXNJJVHCJOXUPI-UHFFFAOYSA-N
Compound name
N-[4-[6-amino-5-cyano-4-(2,6-dichlorophenyl)-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.0934 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.10068 238.5
[M+Na]+ 574.08262 248.2
[M-H]- 550.08612 245.8
[M+NH4]+ 569.12722 242.0
[M+K]+ 590.05656 238.5
[M+H-H2O]+ 534.09066 223.7
[M+HCOO]- 596.09160 240.1
[M+CH3COO]- 610.10725 242.6
[M+Na-2H]- 572.06807 231.7
[M]+ 551.09285 237.1
[M]- 551.09395 237.1
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.