CID 21017

3,5-diethyl-4-hydroxybenzonitrile

Structural Information

Molecular Formula
C11H13NO
SMILES
CCC1=CC(=CC(=C1O)CC)C#N
InChI
InChI=1S/C11H13NO/c1-3-9-5-8(7-12)6-10(4-2)11(9)13/h5-6,13H,3-4H2,1-2H3
InChIKey
LVXBYXUNTBNBSA-UHFFFAOYSA-N
Compound name
3,5-diethyl-4-hydroxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

175.09972 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.106996 137.8
[M+Na]+ 198.088938 148.8
[M-H]- 174.092444 140.6
[M+NH4]+ 193.133543 156.3
[M+K]+ 214.062878 145.2
[M+H-H2O]+ 158.096980 126.5
[M+HCOO]- 220.097921 157.1
[M+CH3COO]- 234.113571 193.6
[M+Na-2H]- 196.074386 142.3
[M]+ 175.09917142 134.1
[M]- 175.10026858 134.1
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