CID 13851484

3-propanoylbenzonitrile

Structural Information

Molecular Formula
C10H9NO
SMILES
CCC(=O)C1=CC=CC(=C1)C#N
InChI
InChI=1S/C10H9NO/c1-2-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2H2,1H3
InChIKey
RQNDMQXNIOALFA-UHFFFAOYSA-N
Compound name
3-propanoylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

159.06842 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.075696 134.5
[M+Na]+ 182.057638 144.7
[M-H]- 158.061144 138.1
[M+NH4]+ 177.102243 153.4
[M+K]+ 198.031578 141.6
[M+H-H2O]+ 142.065680 122.6
[M+HCOO]- 204.066621 154.7
[M+CH3COO]- 218.082271 191.2
[M+Na-2H]- 180.043086 139.9
[M]+ 159.06787142 130.2
[M]- 159.06896858 130.2
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