CID 37174

Brn 2168136

Structural Information

Molecular Formula
C11H5Cl2F4NO3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C=C(C(F)(F)Cl)C(F)(F)Cl
InChI
InChI=1S/C11H5Cl2F4NO3/c12-10(14,15)9(11(13,16)17)5-8(19)6-2-1-3-7(4-6)18(20)21/h1-5H
InChIKey
DLYZTNGJNWYZHL-UHFFFAOYSA-N
Compound name
4-chloro-3-[chloro(difluoro)methyl]-4,4-difluoro-1-(3-nitrophenyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.95825 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.96553 160.2
[M+Na]+ 367.94747 168.2
[M-H]- 343.95097 158.1
[M+NH4]+ 362.99207 173.7
[M+K]+ 383.92141 158.7
[M+H-H2O]+ 327.95551 158.1
[M+HCOO]- 389.95645 167.5
[M+CH3COO]- 403.97210 200.3
[M+Na-2H]- 365.93292 164.5
[M]+ 344.95770 156.8
[M]- 344.95880 156.8
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.