CID 11008065

52923-48-5

Structural Information

Molecular Formula
C9H9NO
SMILES
C1=CC=C(C=C1)C(CO)C#N
InChI
InChI=1S/C9H9NO/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9,11H,7H2
InChIKey
CECSYCICKOFJJS-UHFFFAOYSA-N
Compound name
3-hydroxy-2-phenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

147.06842 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.075696 132.8
[M+Na]+ 170.057638 141.8
[M-H]- 146.061144 134.8
[M+NH4]+ 165.102243 151.3
[M+K]+ 186.031578 138.7
[M+H-H2O]+ 130.065680 121.0
[M+HCOO]- 192.066621 151.7
[M+CH3COO]- 206.082271 185.9
[M+Na-2H]- 168.043086 138.8
[M]+ 147.06787142 126.7
[M]- 147.06896858 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