CID 395586

Nsc700299

Structural Information

Molecular Formula
C24H24Cl2O8
SMILES
COC1=C(C=C(C=C1Cl)C(=CCCCC(=O)O)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C24H24Cl2O8/c1-31-21-16(23(29)33-3)9-13(11-18(21)25)15(7-5-6-8-20(27)28)14-10-17(24(30)34-4)22(32-2)19(26)12-14/h7,9-12H,5-6,8H2,1-4H3,(H,27,28)
InChIKey
PVXVKVRDUPQFMT-UHFFFAOYSA-N
Compound name
6,6-bis(3-chloro-4-methoxy-5-methoxycarbonylphenyl)hex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.0848 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.09208 206.5
[M+Na]+ 533.07402 214.0
[M-H]- 509.07752 212.0
[M+NH4]+ 528.11862 214.3
[M+K]+ 549.04796 210.3
[M+H-H2O]+ 493.08206 200.4
[M+HCOO]- 555.08300 215.5
[M+CH3COO]- 569.09865 239.1
[M+Na-2H]- 531.05947 200.9
[M]+ 510.08425 219.7
[M]- 510.08535 219.7
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

No patent data available for this compound.