CID 13621613

4-methoxy-3-methylbenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

147.06842 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07570 129.5
[M+Na]+ 170.05764 142.8
[M+NH4]+ 165.10224 135.2
[M+K]+ 186.03158 133.1
[M-H]- 146.06114 124.9
[M+Na-2H]- 168.04309 134.6
[M]+ 147.06787 129.4
[M]- 147.06897 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

literature stripe

Patent stripe

patents stripe