CID 2736100

5-methylisophthalonitrile

Structural Information

Molecular Formula
C9H6N2
SMILES
CC1=CC(=CC(=C1)C#N)C#N
InChI
InChI=1S/C9H6N2/c1-7-2-8(5-10)4-9(3-7)6-11/h2-4H,1H3
InChIKey
LYSGVAGOLJKEGK-UHFFFAOYSA-N
Compound name
5-methylbenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

614
Patents

142.0531 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.06038 143.8
[M+Na]+ 165.04232 154.8
[M-H]- 141.04582 147.8
[M+NH4]+ 160.08692 158.3
[M+K]+ 181.01626 151.2
[M+H-H2O]+ 125.05036 129.4
[M+HCOO]- 187.05130 157.3
[M+CH3COO]- 201.06695 210.9
[M+Na-2H]- 163.02777 147.2
[M]+ 142.05255 136.1
[M]- 142.05365 136.1
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