CID 16659264

4-ethynyl-3-methoxybenzonitrile

Structural Information

Molecular Formula
C10H7NO
SMILES
COC1=C(C=CC(=C1)C#N)C#C
InChI
InChI=1S/C10H7NO/c1-3-9-5-4-8(7-11)6-10(9)12-2/h1,4-6H,2H3
InChIKey
RNXAVSCCJGNNQU-UHFFFAOYSA-N
Compound name
4-ethynyl-3-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

157.05276 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.06004 157.6
[M+Na]+ 180.04198 167.4
[M+NH4]+ 175.08658 158.8
[M+K]+ 196.01592 156.7
[M-H]- 156.04548 147.6
[M+Na-2H]- 178.02743 157.7
[M]+ 157.05221 155.0
[M]- 157.05331 155.0
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