CID 70047685

4-acetyl-2-methoxybenzonitrile

Structural Information

Molecular Formula
C10H9NO2
SMILES
CC(=O)C1=CC(=C(C=C1)C#N)OC
InChI
InChI=1S/C10H9NO2/c1-7(12)8-3-4-9(6-11)10(5-8)13-2/h3-5H,1-2H3
InChIKey
CPSLCUWVXMXVNX-UHFFFAOYSA-N
Compound name
4-acetyl-2-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

175.06332 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 136.2
[M+Na]+ 198.05254 147.0
[M-H]- 174.05604 140.0
[M+NH4]+ 193.09714 154.7
[M+K]+ 214.02648 144.7
[M+H-H2O]+ 158.06058 124.3
[M+HCOO]- 220.06152 156.5
[M+CH3COO]- 234.07717 194.0
[M+Na-2H]- 196.03799 141.0
[M]+ 175.06277 133.4
[M]- 175.06387 133.4
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