CID 18628550

5-acetyl-2-methoxybenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
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

No literature data available for this compound.

Patent stripe

patents stripe