CID 583335

4-(1-hydroxyethyl)benzonitrile

Structural Information

Molecular Formula
C9H9NO
SMILES
CC(C1=CC=C(C=C1)C#N)O
InChI
InChI=1S/C9H9NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5,7,11H,1H3
InChIKey
XGAVOODMMBMCKV-UHFFFAOYSA-N
Compound name
4-(1-hydroxyethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
Patents

147.06842 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07570 132.2
[M+Na]+ 170.05764 142.1
[M-H]- 146.06114 134.7
[M+NH4]+ 165.10224 151.0
[M+K]+ 186.03158 139.1
[M+H-H2O]+ 130.06568 120.7
[M+HCOO]- 192.06662 151.2
[M+CH3COO]- 206.08227 186.9
[M+Na-2H]- 168.04309 137.6
[M]+ 147.06787 126.5
[M]- 147.06897 126.5
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