CID 10861419

605668-92-6

Structural Information

Molecular Formula
C17H11F3N2O4
SMILES
C1=CC=C(C=C1)COC(=O)C(C#N)C2=C(C=CC(=C2)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C17H11F3N2O4/c18-17(19,20)12-6-7-15(22(24)25)13(8-12)14(9-21)16(23)26-10-11-4-2-1-3-5-11/h1-8,14H,10H2
InChIKey
KXVPEFWSHRPGBO-UHFFFAOYSA-N
Compound name
benzyl 2-cyano-2-[2-nitro-5-(trifluoromethyl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.06708 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.07436 184.5
[M+Na]+ 387.05630 191.8
[M-H]- 363.05980 185.5
[M+NH4]+ 382.10090 193.8
[M+K]+ 403.03024 183.5
[M+H-H2O]+ 347.06434 171.7
[M+HCOO]- 409.06528 199.1
[M+CH3COO]- 423.08093 217.0
[M+Na-2H]- 385.04175 186.4
[M]+ 364.06653 175.5
[M]- 364.06763 175.5
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.