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

128
Patents

161.08406 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.091336 133.8
[M+Na]+ 184.073278 145.1
[M-H]- 160.076784 136.8
[M+NH4]+ 179.117883 152.8
[M+K]+ 200.047218 141.8
[M+H-H2O]+ 144.081320 122.6
[M+HCOO]- 206.082261 153.4
[M+CH3COO]- 220.097911 190.9
[M+Na-2H]- 182.058726 138.7
[M]+ 161.08351142 129.7
[M]- 161.08460858 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