CID 138396437

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

Structural Information

Molecular Formula
C25H16F9N3O4
SMILES
CC1=CC(=CC(=C1NC(=O)C2=C(C(=CC=C2)NC(=O)C3=C(C=C(C=C3)F)[N+](=O)[O-])F)C)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C25H16F9N3O4/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
MIPUSCPBEUAWLF-UHFFFAOYSA-N
Compound name
2-fluoro-3-[(4-fluoro-2-nitrobenzoyl)amino]-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

593.09973 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.107006 226.4
[M+Na]+ 616.088948 233.3
[M-H]- 592.092454 225.4
[M+NH4]+ 611.133553 227.9
[M+K]+ 632.062888 223.2
[M+H-H2O]+ 576.096990 214.1
[M+HCOO]- 638.097931 235.2
[M+CH3COO]- 652.113581 255.7
[M+Na-2H]- 614.074396 226.5
[M]+ 593.09918142 214.5
[M]- 593.10027858 214.5
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.