CID 393669

Nsc696043

Structural Information

Molecular Formula
C21H18Cl2O8
SMILES
COC1=C(C=C(C=C1Cl)C(=CC(=O)O)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C21H18Cl2O8/c1-28-18-13(20(26)30-3)5-10(7-15(18)22)12(9-17(24)25)11-6-14(21(27)31-4)19(29-2)16(23)8-11/h5-9H,1-4H3,(H,24,25)
InChIKey
PQWYYHXNTVLOPG-UHFFFAOYSA-N
Compound name
3,3-bis(3-chloro-4-methoxy-5-methoxycarbonylphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

468.03787 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.04515 192.7
[M+Na]+ 491.02709 201.6
[M-H]- 467.03059 198.8
[M+NH4]+ 486.07169 202.3
[M+K]+ 507.00103 198.5
[M+H-H2O]+ 451.03513 187.3
[M+HCOO]- 513.03607 202.8
[M+CH3COO]- 527.05172 230.7
[M+Na-2H]- 489.01254 188.7
[M]+ 468.03732 205.0
[M]- 468.03842 205.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe