CID 70047109

4-acetyl-3-methoxybenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

175.06332 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.070596 136.2
[M+Na]+ 198.052538 147.0
[M-H]- 174.056044 140.0
[M+NH4]+ 193.097143 154.7
[M+K]+ 214.026478 144.7
[M+H-H2O]+ 158.060580 124.3
[M+HCOO]- 220.061521 156.5
[M+CH3COO]- 234.077171 194.0
[M+Na-2H]- 196.037986 141.0
[M]+ 175.06277142 133.4
[M]- 175.06386858 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