CID 115014790

3-formyl-4-hydroxy-5-methoxybenzonitrile

Structural Information

Molecular Formula
C9H7NO3
SMILES
COC1=CC(=CC(=C1O)C=O)C#N
InChI
InChI=1S/C9H7NO3/c1-13-8-3-6(4-10)2-7(5-11)9(8)12/h2-3,5,12H,1H3
InChIKey
SVICIACQKCXBMB-UHFFFAOYSA-N
Compound name
3-formyl-4-hydroxy-5-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

177.04259 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 134.3
[M+Na]+ 200.031808 146.0
[M-H]- 176.035314 137.4
[M+NH4]+ 195.076413 152.4
[M+K]+ 216.005748 143.5
[M+H-H2O]+ 160.039850 122.8
[M+HCOO]- 222.040791 154.7
[M+CH3COO]- 236.056441 191.1
[M+Na-2H]- 198.017256 139.7
[M]+ 177.04204142 131.8
[M]- 177.04313858 131.8
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