CID 2729308

4-(2-hydroxyethoxy)benzonitrile

Structural Information

Molecular Formula
C9H9NO2
SMILES
C1=CC(=CC=C1C#N)OCCO
InChI
InChI=1S/C9H9NO2/c10-7-8-1-3-9(4-2-8)12-6-5-11/h1-4,11H,5-6H2
InChIKey
NDOQCISMESWUST-UHFFFAOYSA-N
Compound name
4-(2-hydroxyethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

163.06332 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 133.2
[M+Na]+ 186.05254 143.2
[M-H]- 162.05604 135.5
[M+NH4]+ 181.09714 151.4
[M+K]+ 202.02648 140.4
[M+H-H2O]+ 146.06058 121.4
[M+HCOO]- 208.06152 153.3
[M+CH3COO]- 222.07717 187.9
[M+Na-2H]- 184.03799 139.8
[M]+ 163.06277 129.4
[M]- 163.06387 129.4
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