CID 20176

4-hydroxy-3,5-dimethylbenzonitrile

Structural Information

Molecular Formula
C9H9NO
SMILES
CC1=CC(=CC(=C1O)C)C#N
InChI
InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3
InChIKey
WFYGXOWFEIOHCZ-UHFFFAOYSA-N
Compound name
4-hydroxy-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

946
Patents

147.06842 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.075696 129.8
[M+Na]+ 170.057638 141.5
[M-H]- 146.061144 132.9
[M+NH4]+ 165.102243 149.2
[M+K]+ 186.031578 138.4
[M+H-H2O]+ 130.065680 118.8
[M+HCOO]- 192.066621 149.7
[M+CH3COO]- 206.082271 188.2
[M+Na-2H]- 168.043086 135.2
[M]+ 147.06787142 125.4
[M]- 147.06896858 125.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe