CID 22616159

2,5-dimethyl-4-hydroxybenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

147.06842 Da
Monoisotopic Mass

2.0
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

No literature data available for this compound.

Patent stripe

patents stripe