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

301
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 128.7
[M+Na]+ 172.03690 139.9
[M-H]- 148.04040 131.6
[M+NH4]+ 167.08150 147.8
[M+K]+ 188.01084 137.5
[M+H-H2O]+ 132.04494 117.4
[M+HCOO]- 194.04588 149.1
[M+CH3COO]- 208.06153 186.3
[M+Na-2H]- 170.02235 135.2
[M]+ 149.04713 124.9
[M]- 149.04823 124.9
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