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

53
Patents

147.06842 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.075696 132.2
[M+Na]+ 170.057638 142.1
[M-H]- 146.061144 134.7
[M+NH4]+ 165.102243 151.0
[M+K]+ 186.031578 139.1
[M+H-H2O]+ 130.065680 120.7
[M+HCOO]- 192.066621 151.2
[M+CH3COO]- 206.082271 186.9
[M+Na-2H]- 168.043086 137.6
[M]+ 147.06787142 126.5
[M]- 147.06896858 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