CID 391935

Nsc691616

Structural Information

Molecular Formula
C20H16Cl2O8
SMILES
COC1=C(C=C(C=C1Cl)C(=CCC(=O)O)C2=CC(=C(C(=C2)Cl)OC)C(=O)O)C(=O)O
InChI
InChI=1S/C20H16Cl2O8/c1-29-17-12(19(25)26)5-9(7-14(17)21)11(3-4-16(23)24)10-6-13(20(27)28)18(30-2)15(22)8-10/h3,5-8H,4H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)
InChIKey
VGNRTECDWNOIMZ-UHFFFAOYSA-N
Compound name
5-[3-carboxy-1-(3-carboxy-5-chloro-4-methoxyphenyl)prop-1-enyl]-3-chloro-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

454.02222 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.02950 188.2
[M+Na]+ 477.01144 196.3
[M-H]- 453.01494 191.7
[M+NH4]+ 472.05604 196.8
[M+K]+ 492.98538 192.1
[M+H-H2O]+ 437.01948 183.6
[M+HCOO]- 499.02042 195.6
[M+CH3COO]- 513.03607 225.2
[M+Na-2H]- 474.99689 183.7
[M]+ 454.02167 196.7
[M]- 454.02277 196.7
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