CID 24698174

3-(prop-2-yn-1-yloxy)benzonitrile

Structural Information

Molecular Formula
C10H7NO
SMILES
C#CCOC1=CC=CC(=C1)C#N
InChI
InChI=1S/C10H7NO/c1-2-6-12-10-5-3-4-9(7-10)8-11/h1,3-5,7H,6H2
InChIKey
HROAIHLPIWAREZ-UHFFFAOYSA-N
Compound name
3-prop-2-ynoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

157.05276 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.06004 145.6
[M+Na]+ 180.04198 156.4
[M-H]- 156.04548 148.6
[M+NH4]+ 175.08658 159.4
[M+K]+ 196.01592 152.0
[M+H-H2O]+ 140.05002 131.4
[M+HCOO]- 202.05096 157.6
[M+CH3COO]- 216.06661 208.6
[M+Na-2H]- 178.02743 148.8
[M]+ 157.05221 138.3
[M]- 157.05331 138.3
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