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]+ 176.10700 137.8
[M+Na]+ 198.08894 148.8
[M-H]- 174.09244 140.6
[M+NH4]+ 193.13354 156.3
[M+K]+ 214.06288 145.2
[M+H-H2O]+ 158.09698 126.5
[M+HCOO]- 220.09792 157.1
[M+CH3COO]- 234.11357 193.6
[M+Na-2H]- 196.07439 142.3
[M]+ 175.09917 134.1
[M]- 175.10027 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