CID 76414

Naphthalene-1,4-dicarbonitrile

Structural Information

Molecular Formula
C12H6N2
SMILES
C1=CC=C2C(=CC=C(C2=C1)C#N)C#N
InChI
InChI=1S/C12H6N2/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-6H
InChIKey
BENSWQOUPJQWMU-UHFFFAOYSA-N
Compound name
naphthalene-1,4-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

713
Patents

178.0531 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.06038 154.8
[M+Na]+ 201.04232 166.7
[M-H]- 177.04582 158.7
[M+NH4]+ 196.08692 168.9
[M+K]+ 217.01626 159.7
[M+H-H2O]+ 161.05036 140.1
[M+HCOO]- 223.05130 167.4
[M+CH3COO]- 237.06695 163.1
[M+Na-2H]- 199.02777 158.7
[M]+ 178.05255 146.8
[M]- 178.05365 146.8
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