CID 4912822

3-hydroxy-4-methoxybenzonitrile

Structural Information

Molecular Formula
C8H7NO2
SMILES
COC1=C(C=C(C=C1)C#N)O
InChI
InChI=1S/C8H7NO2/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,10H,1H3
InChIKey
ASQHIJLQYYFUDN-UHFFFAOYSA-N
Compound name
3-hydroxy-4-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

288
Patents

149.04768 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.05496 129.0
[M+Na]+ 172.03690 141.4
[M+NH4]+ 167.08150 133.9
[M+K]+ 188.01084 132.7
[M-H]- 148.04040 123.4
[M+Na-2H]- 170.02235 133.3
[M]+ 149.04713 128.3
[M]- 149.04823 128.3
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

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