CID 12172

Terephthalonitrile

Structural Information

Molecular Formula
C8H4N2
SMILES
C1=CC(=CC=C1C#N)C#N
InChI
InChI=1S/C8H4N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H
InChIKey
BHXFKXOIODIUJO-UHFFFAOYSA-N
Compound name
benzene-1,4-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

38
References

6678
Patents

128.03745 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.04473 156.6
[M+Na]+ 151.02667 166.2
[M+NH4]+ 146.07127 158.2
[M+K]+ 167.00061 155.2
[M-H]- 127.03017 147.4
[M+Na-2H]- 149.01212 157.3
[M]+ 128.03690 154.2
[M]- 128.03800 154.2
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