CID 138396439

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

Structural Information

Molecular Formula
C26H18F9N3O4
SMILES
CC1=CC(=CC(=C1NC(=O)C2=C(C(=CC=C2)N(C)C(=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/C26H18F9N3O4/c1-12-9-14(24(29,25(30,31)32)26(33,34)35)10-13(2)21(12)36-22(39)17-5-4-6-18(20(17)28)37(3)23(40)16-8-7-15(27)11-19(16)38(41)42/h4-11H,1-3H3,(H,36,39)
InChIKey
AMDGHCIYCBPNDR-UHFFFAOYSA-N
Compound name
2-fluoro-3-[(4-fluoro-2-nitrobenzoyl)-methylamino]-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

607.11536 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.12264 230.0
[M+Na]+ 630.10458 236.6
[M-H]- 606.10808 230.1
[M+NH4]+ 625.14918 231.5
[M+K]+ 646.07852 227.7
[M+H-H2O]+ 590.11262 217.5
[M+HCOO]- 652.11356 238.9
[M+CH3COO]- 666.12921 261.3
[M+Na-2H]- 628.09003 229.0
[M]+ 607.11481 219.5
[M]- 607.11591 219.5
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.