CID 138396433

4-chloro-n-(3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-2-nitrobenzamide

Structural Information

Molecular Formula
C25H17ClF7N3O4
SMILES
CC1=CC(=CC(=C1NC(=O)C2=CC(=CC=C2)NC(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-])C)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C25H17ClF7N3O4/c1-12-8-15(23(27,24(28,29)30)25(31,32)33)9-13(2)20(12)35-21(37)14-4-3-5-17(10-14)34-22(38)18-7-6-16(26)11-19(18)36(39)40/h3-11H,1-2H3,(H,34,38)(H,35,37)
InChIKey
PMNBKZXXUDKPHG-UHFFFAOYSA-N
Compound name
4-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

591.0796 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.08688 225.5
[M+Na]+ 614.06882 231.9
[M-H]- 590.07232 226.5
[M+NH4]+ 609.11342 227.9
[M+K]+ 630.04276 221.3
[M+H-H2O]+ 574.07686 215.7
[M+HCOO]- 636.07780 232.5
[M+CH3COO]- 650.09345 252.6
[M+Na-2H]- 612.05427 227.1
[M]+ 591.07905 218.7
[M]- 591.08015 218.7
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.