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]+ 592.086876 225.5
[M+Na]+ 614.068818 231.9
[M-H]- 590.072324 226.5
[M+NH4]+ 609.113423 227.9
[M+K]+ 630.042758 221.3
[M+H-H2O]+ 574.076860 215.7
[M+HCOO]- 636.077801 232.5
[M+CH3COO]- 650.093451 252.6
[M+Na-2H]- 612.054266 227.1
[M]+ 591.07905142 218.7
[M]- 591.08014858 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.