CID 4560580

1,4-dibutoxy-2,3-naphthalenedicarbonitrile

Structural Information

Molecular Formula
C20H22N2O2
SMILES
CCCCOC1=C(C(=C(C2=CC=CC=C21)OCCCC)C#N)C#N
InChI
InChI=1S/C20H22N2O2/c1-3-5-11-23-19-15-9-7-8-10-16(15)20(24-12-6-4-2)18(14-22)17(19)13-21/h7-10H,3-6,11-12H2,1-2H3
InChIKey
YXJSABMTZAXNKC-UHFFFAOYSA-N
Compound name
1,4-dibutoxynaphthalene-2,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

322.16812 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17540 178.7
[M+Na]+ 345.15734 189.1
[M-H]- 321.16084 182.1
[M+NH4]+ 340.20194 189.2
[M+K]+ 361.13128 182.3
[M+H-H2O]+ 305.16538 163.1
[M+HCOO]- 367.16632 189.9
[M+CH3COO]- 381.18197 234.3
[M+Na-2H]- 343.14279 179.2
[M]+ 322.16757 174.8
[M]- 322.16867 174.8
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