CID 584716

3-(3-methoxyphenyl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C10H9NO2
SMILES
COC1=CC=CC(=C1)C(=O)CC#N
InChI
InChI=1S/C10H9NO2/c1-13-9-4-2-3-8(7-9)10(12)5-6-11/h2-4,7H,5H2,1H3
InChIKey
HWXOHKGATNULJP-UHFFFAOYSA-N
Compound name
3-(3-methoxyphenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

271
Patents

175.06332 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 137.5
[M+Na]+ 198.05254 149.5
[M+NH4]+ 193.09714 142.2
[M+K]+ 214.02648 140.5
[M-H]- 174.05604 131.9
[M+Na-2H]- 196.03799 141.6
[M]+ 175.06277 136.8
[M]- 175.06387 136.8
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