CID 82266190

4-hydroxy-2,3,6-trimethylbenzonitrile

Structural Information

Molecular Formula
C10H11NO
SMILES
CC1=CC(=C(C(=C1C#N)C)C)O
InChI
InChI=1S/C10H11NO/c1-6-4-10(12)8(3)7(2)9(6)5-11/h4,12H,1-3H3
InChIKey
FCRMBUMMEROWJN-UHFFFAOYSA-N
Compound name
4-hydroxy-2,3,6-trimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

161.08406 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.091336 133.1
[M+Na]+ 184.073278 145.2
[M-H]- 160.076784 136.5
[M+NH4]+ 179.117883 152.3
[M+K]+ 200.047218 142.1
[M+H-H2O]+ 144.081320 122.2
[M+HCOO]- 206.082261 152.7
[M+CH3COO]- 220.097911 192.0
[M+Na-2H]- 182.058726 137.4
[M]+ 161.08351142 129.4
[M]- 161.08460858 129.4
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