CID 3017820

2,3-dihydroxybenzonitrile

Structural Information

Molecular Formula
C7H5NO2
SMILES
C1=CC(=C(C(=C1)O)O)C#N
InChI
InChI=1S/C7H5NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,9-10H
InChIKey
XHPDHXXZBWDFIB-UHFFFAOYSA-N
Compound name
2,3-dihydroxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

327
Patents

135.03203 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.03931 126.5
[M+Na]+ 158.02125 137.7
[M-H]- 134.02475 128.3
[M+NH4]+ 153.06585 145.3
[M+K]+ 173.99519 134.7
[M+H-H2O]+ 118.02929 115.5
[M+HCOO]- 180.03023 145.7
[M+CH3COO]- 194.04588 181.2
[M+Na-2H]- 156.00670 132.9
[M]+ 135.03148 120.6
[M]- 135.03258 120.6
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