CID 96362

1,4-butanediyl bis(cyanoacetate)

Structural Information

Molecular Formula
C10H12N2O4
SMILES
C(CCOC(=O)CC#N)COC(=O)CC#N
InChI
InChI=1S/C10H12N2O4/c11-5-3-9(13)15-7-1-2-8-16-10(14)4-6-12/h1-4,7-8H2
InChIKey
PKRAUMGVQZMFDE-UHFFFAOYSA-N
Compound name
4-(2-cyanoacetyl)oxybutyl 2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

224.07971 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.086986 153.4
[M+Na]+ 247.068928 161.2
[M-H]- 223.072434 155.2
[M+NH4]+ 242.113533 165.3
[M+K]+ 263.042868 160.9
[M+H-H2O]+ 207.076970 138.5
[M+HCOO]- 269.077911 165.4
[M+CH3COO]- 283.093561 218.6
[M+Na-2H]- 245.054376 154.5
[M]+ 224.07916142 149.1
[M]- 224.08025858 149.1
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

patents stripe