CID 6445183

3,6-dichloro-2,4-dinitrophenyl crotonate

Structural Information

Molecular Formula
C10H6Cl2N2O6
SMILES
C/C=C/C(=O)OC1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C10H6Cl2N2O6/c1-2-3-7(15)20-10-5(11)4-6(13(16)17)8(12)9(10)14(18)19/h2-4H,1H3/b3-2+
InChIKey
IKGIEJXDCGZBBZ-NSCUHMNNSA-N
Compound name
(3,6-dichloro-2,4-dinitrophenyl) (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.9603 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.96758 163.2
[M+Na]+ 342.94952 169.7
[M+NH4]+ 337.99412 172.0
[M+K]+ 358.92346 179.1
[M-H]- 318.95302 159.5
[M+Na-2H]- 340.93497 161.9
[M]+ 319.95975 165.3
[M]- 319.96085 165.3
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

No patent data available for this compound.