CID 440104

(s)-4-hydroxymandelonitrile

Structural Information

Molecular Formula
C8H7NO2
SMILES
C1=CC(=CC=C1[C@@H](C#N)O)O
InChI
InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1
InChIKey
HOOOPXDSCKBLFG-MRVPVSSYSA-N
Compound name
(2S)-2-hydroxy-2-(4-hydroxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

5
References

170
Patents

149.04768 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.05496 132.2
[M+Na]+ 172.03690 142.0
[M-H]- 148.04040 133.5
[M+NH4]+ 167.08150 150.2
[M+K]+ 188.01084 139.0
[M+H-H2O]+ 132.04494 120.9
[M+HCOO]- 194.04588 150.3
[M+CH3COO]- 208.06153 183.7
[M+Na-2H]- 170.02235 137.5
[M]+ 149.04713 125.7
[M]- 149.04823 125.7
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