CID 13020311

N-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide

Structural Information

Molecular Formula
C11H5F10N3O3
SMILES
C1=C(C=C(C(=C1NC(=O)C(C(C(F)(F)F)(F)F)(F)F)N)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C11H5F10N3O3/c12-8(13,10(17,18)11(19,20)21)7(25)23-4-1-3(9(14,15)16)2-5(6(4)22)24(26)27/h1-2H,22H2,(H,23,25)
InChIKey
GNCHBMUKQAERQO-UHFFFAOYSA-N
Compound name
N-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

417.01712 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.02440 170.5
[M+Na]+ 440.00634 179.0
[M-H]- 416.00984 162.3
[M+NH4]+ 435.05094 179.5
[M+K]+ 455.98028 171.3
[M+H-H2O]+ 400.01438 161.8
[M+HCOO]- 462.01532 192.4
[M+CH3COO]- 476.03097 220.4
[M+Na-2H]- 437.99179 175.7
[M]+ 417.01657 153.3
[M]- 417.01767 153.3
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

patents stripe