CID 10130035

73627-97-1

Structural Information

Molecular Formula
C9H9NO
SMILES
C1=CC=C(C=C1)[C@@H](CC#N)O
InChI
InChI=1S/C9H9NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6H2/t9-/m1/s1
InChIKey
HILDHWAXSORHRZ-SECBINFHSA-N
Compound name
(3R)-3-hydroxy-3-phenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

147.06842 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07570 132.8
[M+Na]+ 170.05764 141.8
[M-H]- 146.06114 134.8
[M+NH4]+ 165.10224 151.3
[M+K]+ 186.03158 138.7
[M+H-H2O]+ 130.06568 121.0
[M+HCOO]- 192.06662 151.7
[M+CH3COO]- 206.08227 185.9
[M+Na-2H]- 168.04309 138.8
[M]+ 147.06787 126.7
[M]- 147.06897 126.7
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