CID 21949874

5-hydroxyisophthalonitrile

Structural Information

Molecular Formula
C8H4N2O
SMILES
C1=C(C=C(C=C1C#N)O)C#N
InChI
InChI=1S/C8H4N2O/c9-4-6-1-7(5-10)3-8(11)2-6/h1-3,11H
InChIKey
CHASTCUDJNQBOZ-UHFFFAOYSA-N
Compound name
5-hydroxybenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

241
Patents

144.03236 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.03964 144.4
[M+Na]+ 167.02158 155.3
[M-H]- 143.02508 147.7
[M+NH4]+ 162.06618 158.4
[M+K]+ 182.99552 151.9
[M+H-H2O]+ 127.02962 130.2
[M+HCOO]- 189.03056 157.3
[M+CH3COO]- 203.04621 208.5
[M+Na-2H]- 165.00703 147.7
[M]+ 144.03181 136.2
[M]- 144.03291 136.2
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

patents stripe