CID 51886733

3-[(1s)-1-hydroxyethyl]benzonitrile

Structural Information

Molecular Formula
C9H9NO
SMILES
C[C@@H](C1=CC=CC(=C1)C#N)O
InChI
InChI=1S/C9H9NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5,7,11H,1H3/t7-/m0/s1
InChIKey
ZGFGALOARUPOBS-ZETCQYMHSA-N
Compound name
3-[(1S)-1-hydroxyethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
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

No literature data available for this compound.

Patent stripe

patents stripe