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

6880
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

literature stripe

Patent stripe

patents stripe