CID 3801023

2-methoxy-5-methylbenzonitrile

Structural Information

Molecular Formula
C9H9NO
SMILES
CC1=CC(=C(C=C1)OC)C#N
InChI
InChI=1S/C9H9NO/c1-7-3-4-9(11-2)8(5-7)6-10/h3-5H,1-2H3
InChIKey
MYOASWSDRGHGLN-UHFFFAOYSA-N
Compound name
2-methoxy-5-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

156
Patents

147.06842 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07570 128.6
[M+Na]+ 170.05764 139.9
[M-H]- 146.06114 132.6
[M+NH4]+ 165.10224 148.5
[M+K]+ 186.03158 137.5
[M+H-H2O]+ 130.06568 117.1
[M+HCOO]- 192.06662 149.9
[M+CH3COO]- 206.08227 189.6
[M+Na-2H]- 168.04309 135.2
[M]+ 147.06787 125.6
[M]- 147.06897 125.6
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