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

236
Patents

144.03236 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.039636 144.4
[M+Na]+ 167.021578 155.3
[M-H]- 143.025084 147.7
[M+NH4]+ 162.066183 158.4
[M+K]+ 182.995518 151.9
[M+H-H2O]+ 127.029620 130.2
[M+HCOO]- 189.030561 157.3
[M+CH3COO]- 203.046211 208.5
[M+Na-2H]- 165.007026 147.7
[M]+ 144.03181142 136.2
[M]- 144.03290858 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