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 167.5
[M+Na]+ 342.94952 174.9
[M-H]- 318.95302 170.3
[M+NH4]+ 337.99412 181.0
[M+K]+ 358.92346 163.5
[M+H-H2O]+ 302.95756 172.7
[M+HCOO]- 364.95850 183.2
[M+CH3COO]- 378.97415 192.2
[M+Na-2H]- 340.93497 171.6
[M]+ 319.95975 170.1
[M]- 319.96085 170.1
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