CID 87079

3-(p-hydroxyphenyl)propiononitrile

Structural Information

Molecular Formula
C9H9NO
SMILES
C1=CC(=CC=C1CCC#N)O
InChI
InChI=1S/C9H9NO/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,11H,1-2H2
InChIKey
KDMJGLYRWRHKJS-UHFFFAOYSA-N
Compound name
3-(4-hydroxyphenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

375
Patents

147.06842 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.075696 130.9
[M+Na]+ 170.057638 141.0
[M-H]- 146.061144 133.3
[M+NH4]+ 165.102243 149.8
[M+K]+ 186.031578 137.6
[M+H-H2O]+ 130.065680 119.3
[M+HCOO]- 192.066621 150.8
[M+CH3COO]- 206.082271 186.1
[M+Na-2H]- 168.043086 137.5
[M]+ 147.06787142 125.8
[M]- 147.06896858 125.8
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