CID 440111

3,4-dihydroxymandelonitrile

Structural Information

Molecular Formula
C8H7NO3
SMILES
C1=CC(=C(C=C1C(C#N)O)O)O
InChI
InChI=1S/C8H7NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H
InChIKey
CRISWXPNFWRXSH-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-2-hydroxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

18
Patents

165.04259 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04987 135.6
[M+Na]+ 188.03181 145.5
[M-H]- 164.03531 135.9
[M+NH4]+ 183.07641 152.5
[M+K]+ 204.00575 142.6
[M+H-H2O]+ 148.03985 124.5
[M+HCOO]- 210.04079 152.4
[M+CH3COO]- 224.05644 184.4
[M+Na-2H]- 186.01726 139.7
[M]+ 165.04204 129.0
[M]- 165.04314 129.0
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