CID 12813648

4-formyl-3-hydroxybenzonitrile

Structural Information

Molecular Formula
C8H5NO2
SMILES
C1=CC(=C(C=C1C#N)O)C=O
InChI
InChI=1S/C8H5NO2/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,5,11H
InChIKey
DZETWSGVBUVPMH-UHFFFAOYSA-N
Compound name
4-formyl-3-hydroxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

134
Patents

147.03203 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.039306 128.7
[M+Na]+ 170.021248 140.2
[M-H]- 146.024754 131.6
[M+NH4]+ 165.065853 147.7
[M+K]+ 185.995188 137.1
[M+H-H2O]+ 130.029290 117.4
[M+HCOO]- 192.030231 149.2
[M+CH3COO]- 206.045881 185.5
[M+Na-2H]- 168.006696 135.1
[M]+ 147.03148142 124.2
[M]- 147.03257858 124.2
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