CID 138396438

3-(4-chloro-2-nitrobenzamido)-2-fluoro-n-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

Structural Information

Molecular Formula
C25H16ClF8N3O4
SMILES
CC1=CC(=CC(=C1NC(=O)C2=C(C(=CC=C2)NC(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-])F)C)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C25H16ClF8N3O4/c1-11-8-13(23(28,24(29,30)31)25(32,33)34)9-12(2)20(11)36-22(39)16-4-3-5-17(19(16)27)35-21(38)15-7-6-14(26)10-18(15)37(40)41/h3-10H,1-2H3,(H,35,38)(H,36,39)
InChIKey
WCNBXBMCGOSLAT-UHFFFAOYSA-N
Compound name
3-[(4-chloro-2-nitrobenzoyl)amino]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

609.0701 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.07738 228.6
[M+Na]+ 632.05932 235.9
[M-H]- 608.06282 228.7
[M+NH4]+ 627.10392 230.5
[M+K]+ 648.03326 225.0
[M+H-H2O]+ 592.06736 218.1
[M+HCOO]- 654.06830 234.5
[M+CH3COO]- 668.08395 256.3
[M+Na-2H]- 630.04477 229.0
[M]+ 609.06955 221.0
[M]- 609.07065 221.0
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.