CID 118804715

151585-45-4

Structural Information

Molecular Formula
C11H14N2O4
SMILES
COC(=O)CCCC(CC(=O)OC)(C#N)C#N
InChI
InChI=1S/C11H14N2O4/c1-16-9(14)4-3-5-11(7-12,8-13)6-10(15)17-2/h3-6H2,1-2H3
InChIKey
BHGSJZUBQJXCMH-UHFFFAOYSA-N
Compound name
dimethyl 3,3-dicyanoheptanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.09535 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.10263 161.1
[M+Na]+ 261.08457 168.7
[M-H]- 237.08807 163.1
[M+NH4]+ 256.12917 172.7
[M+K]+ 277.05851 168.8
[M+H-H2O]+ 221.09261 146.5
[M+HCOO]- 283.09355 171.8
[M+CH3COO]- 297.10920 220.7
[M+Na-2H]- 259.07002 161.9
[M]+ 238.09480 156.6
[M]- 238.09590 156.6
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.