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

19
Patents

157.05276 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.060036 145.6
[M+Na]+ 180.041978 156.4
[M-H]- 156.045484 148.6
[M+NH4]+ 175.086583 159.4
[M+K]+ 196.015918 152.0
[M+H-H2O]+ 140.050020 131.4
[M+HCOO]- 202.050961 157.6
[M+CH3COO]- 216.066611 208.6
[M+Na-2H]- 178.027426 148.8
[M]+ 157.05221142 138.3
[M]- 157.05330858 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