CID 59759950

3-ethyl-4-hydroxy-5-methylbenzonitrile

Structural Information

Molecular Formula
C10H11NO
SMILES
CCC1=C(C(=CC(=C1)C#N)C)O
InChI
InChI=1S/C10H11NO/c1-3-9-5-8(6-11)4-7(2)10(9)12/h4-5,12H,3H2,1-2H3
InChIKey
XIRUBRCWEBCUOG-UHFFFAOYSA-N
Compound name
3-ethyl-4-hydroxy-5-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

161.08406 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.09134 133.8
[M+Na]+ 184.07328 145.1
[M-H]- 160.07678 136.8
[M+NH4]+ 179.11788 152.8
[M+K]+ 200.04722 141.8
[M+H-H2O]+ 144.08132 122.6
[M+HCOO]- 206.08226 153.4
[M+CH3COO]- 220.09791 190.9
[M+Na-2H]- 182.05873 138.7
[M]+ 161.08351 129.7
[M]- 161.08461 129.7
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