CID 5212614

3,6-dibutoxy-1,2-benzenedicarbonitrile

Structural Information

Molecular Formula
C16H20N2O2
SMILES
CCCCOC1=C(C(=C(C=C1)OCCCC)C#N)C#N
InChI
InChI=1S/C16H20N2O2/c1-3-5-9-19-15-7-8-16(20-10-6-4-2)14(12-18)13(15)11-17/h7-8H,3-6,9-10H2,1-2H3
InChIKey
RJFAMAFEWDBSLX-UHFFFAOYSA-N
Compound name
3,6-dibutoxybenzene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

272.15247 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.159746 164.5
[M+Na]+ 295.141688 173.9
[M-H]- 271.145194 167.9
[M+NH4]+ 290.186293 175.7
[M+K]+ 311.115628 170.3
[M+H-H2O]+ 255.149730 149.2
[M+HCOO]- 317.150671 176.9
[M+CH3COO]- 331.166321 227.7
[M+Na-2H]- 293.127136 165.3
[M]+ 272.15192142 160.5
[M]- 272.15301858 160.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe