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]+ 158.060036 145.1
[M+Na]+ 180.041978 156.3
[M-H]- 156.045484 148.4
[M+NH4]+ 175.086583 159.1
[M+K]+ 196.015918 152.2
[M+H-H2O]+ 140.050020 131.1
[M+HCOO]- 202.050961 157.1
[M+CH3COO]- 216.066611 209.3
[M+Na-2H]- 178.027426 147.9
[M]+ 157.05221142 138.0
[M]- 157.05330858 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