CID 2324664

3,5-dinitro-n-[(pentafluorophenyl)methyl]benzamide

Structural Information

Molecular Formula
C14H6F5N3O5
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC2=C(C(=C(C(=C2F)F)F)F)F
InChI
InChI=1S/C14H6F5N3O5/c15-9-8(10(16)12(18)13(19)11(9)17)4-20-14(23)5-1-6(21(24)25)3-7(2-5)22(26)27/h1-3H,4H2,(H,20,23)
InChIKey
ODUGCUGFQISEBZ-UHFFFAOYSA-N
Compound name
3,5-dinitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.02277 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.03005 176.1
[M+Na]+ 414.01199 184.2
[M-H]- 390.01549 177.2
[M+NH4]+ 409.05659 185.3
[M+K]+ 429.98593 171.6
[M+H-H2O]+ 374.02003 172.7
[M+HCOO]- 436.02097 196.3
[M+CH3COO]- 450.03662 213.0
[M+Na-2H]- 411.99744 178.6
[M]+ 391.02222 168.9
[M]- 391.02332 168.9
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.