CID 216822

Brn 1513107

Structural Information

Molecular Formula
C18H18Cl2N2O4
SMILES
C1=C(C=NC=C1Cl)COC(=O)CCCCC(=O)OCC2=CC(=CN=C2)Cl
InChI
InChI=1S/C18H18Cl2N2O4/c19-15-5-13(7-21-9-15)11-25-17(23)3-1-2-4-18(24)26-12-14-6-16(20)10-22-8-14/h5-10H,1-4,11-12H2
InChIKey
OVYJJSSBRLTNQS-UHFFFAOYSA-N
Compound name
bis[(5-chloropyridin-3-yl)methyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.06436 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.07164 185.2
[M+Na]+ 419.05358 192.6
[M-H]- 395.05708 188.0
[M+NH4]+ 414.09818 194.7
[M+K]+ 435.02752 186.9
[M+H-H2O]+ 379.06162 176.1
[M+HCOO]- 441.06256 195.1
[M+CH3COO]- 455.07821 216.1
[M+Na-2H]- 417.03903 186.7
[M]+ 396.06381 193.6
[M]- 396.06491 193.6
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.