CID 12276

Isophthalonitrile

Structural Information

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

2D Structure

compound 2d structure
7
Annotation Hits

18
References

6826
Patents

128.03745 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.04473 141.5
[M+Na]+ 151.02667 152.2
[M-H]- 127.03017 145.3
[M+NH4]+ 146.07127 156.1
[M+K]+ 167.00061 148.6
[M+H-H2O]+ 111.03471 127.0
[M+HCOO]- 173.03565 155.1
[M+CH3COO]- 187.05130 208.2
[M+Na-2H]- 149.01212 145.6
[M]+ 128.03690 133.3
[M]- 128.03800 133.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.