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

7
Patents

147.06842 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07570 129.8
[M+Na]+ 170.05764 141.5
[M-H]- 146.06114 132.9
[M+NH4]+ 165.10224 149.2
[M+K]+ 186.03158 138.4
[M+H-H2O]+ 130.06568 118.8
[M+HCOO]- 192.06662 149.7
[M+CH3COO]- 206.08227 188.2
[M+Na-2H]- 168.04309 135.2
[M]+ 147.06787 125.4
[M]- 147.06897 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