CID 10758

Mandelonitrile

Structural Information

Molecular Formula
C8H7NO
SMILES
C1=CC=C(C=C1)C(C#N)O
InChI
InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H
InChIKey
NNICRUQPODTGRU-UHFFFAOYSA-N
Compound name
2-hydroxy-2-phenylacetonitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

124
References

2871
Patents

133.05276 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.060036 128.8
[M+Na]+ 156.041978 138.2
[M-H]- 132.045484 131.0
[M+NH4]+ 151.086583 147.8
[M+K]+ 172.015918 135.3
[M+H-H2O]+ 116.050020 117.1
[M+HCOO]- 178.050961 148.0
[M+CH3COO]- 192.066611 183.2
[M+Na-2H]- 154.027426 135.2
[M]+ 133.05221142 122.3
[M]- 133.05330858 122.3
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