CID 110837

Bis(1-cyanoethyl) phthalate

Structural Information

Molecular Formula
C14H12N2O4
SMILES
CC(C#N)OC(=O)C1=CC=CC=C1C(=O)OC(C)C#N
InChI
InChI=1S/C14H12N2O4/c1-9(7-15)19-13(17)11-5-3-4-6-12(11)14(18)20-10(2)8-16/h3-6,9-10H,1-2H3
InChIKey
BTIOZBFFOWDNPZ-UHFFFAOYSA-N
Compound name
bis(1-cyanoethyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

272.0797 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08698 171.1
[M+Na]+ 295.06892 179.3
[M-H]- 271.07242 174.1
[M+NH4]+ 290.11352 181.4
[M+K]+ 311.04286 177.0
[M+H-H2O]+ 255.07696 155.4
[M+HCOO]- 317.07790 181.5
[M+CH3COO]- 331.09355 225.2
[M+Na-2H]- 293.05437 169.4
[M]+ 272.07915 165.0
[M]- 272.08025 165.0
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