CID 371957

Nsc646768

Structural Information

Molecular Formula
C22H16Cl2O5
SMILES
CC1=CC(=C(C(=C1)OC)C2=C(C(=O)C(=CC2=O)Cl)Cl)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C22H16Cl2O5/c1-12-8-14(22(27)29-11-13-6-4-3-5-7-13)18(17(9-12)28-2)19-16(25)10-15(23)21(26)20(19)24/h3-10H,11H2,1-2H3
InChIKey
UKFURPNHXZCONV-UHFFFAOYSA-N
Compound name
benzyl 2-(2,4-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methoxy-5-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.03748 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.04476 193.8
[M+Na]+ 453.02670 204.7
[M-H]- 429.03020 203.8
[M+NH4]+ 448.07130 205.4
[M+K]+ 469.00064 198.7
[M+H-H2O]+ 413.03474 186.1
[M+HCOO]- 475.03568 206.3
[M+CH3COO]- 489.05133 226.5
[M+Na-2H]- 451.01215 192.2
[M]+ 430.03693 202.6
[M]- 430.03803 202.6
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.