CID 122599153

3-ethynyl-2-methoxybenzonitrile

Structural Information

Molecular Formula
C10H7NO
SMILES
COC1=C(C=CC=C1C#N)C#C
InChI
InChI=1S/C10H7NO/c1-3-8-5-4-6-9(7-11)10(8)12-2/h1,4-6H,2H3
InChIKey
FJXOOHYHRJVKRK-UHFFFAOYSA-N
Compound name
3-ethynyl-2-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 145.1
[M+Na]+ 180.04198 156.3
[M-H]- 156.04548 148.4
[M+NH4]+ 175.08658 159.1
[M+K]+ 196.01592 152.2
[M+H-H2O]+ 140.05002 131.1
[M+HCOO]- 202.05096 157.1
[M+CH3COO]- 216.06661 209.3
[M+Na-2H]- 178.02743 147.9
[M]+ 157.05221 138.0
[M]- 157.05331 138.0
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