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: 6
Patents: 272.0797 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	273.086976	171.1
[M+Na]+	295.068918	179.3
[M-H]-	271.072424	174.1
[M+NH4]+	290.113523	181.4
[M+K]+	311.042858	177.0
[M+H-H2O]+	255.076960	155.4
[M+HCOO]-	317.077901	181.5
[M+CH3COO]-	331.093551	225.2
[M+Na-2H]-	293.054366	169.4
[M]+	272.07915142	165.0
[M]-	272.08024858	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe