CID 361166

Nsc623997

Structural Information

Molecular Formula
C13H14O2
SMILES
CC#CCC(C1=CC=CC=C1)OC(=O)C
InChI
InChI=1S/C13H14O2/c1-3-4-10-13(15-11(2)14)12-8-6-5-7-9-12/h5-9,13H,10H2,1-2H3
InChIKey
WHMIHWNHTUUEDX-UHFFFAOYSA-N
Compound name
1-phenylpent-3-ynyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.09938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.10666 147.9
[M+Na]+ 225.08860 156.5
[M-H]- 201.09210 149.7
[M+NH4]+ 220.13320 164.8
[M+K]+ 241.06254 152.7
[M+H-H2O]+ 185.09664 135.8
[M+HCOO]- 247.09758 164.3
[M+CH3COO]- 261.11323 193.0
[M+Na-2H]- 223.07405 150.6
[M]+ 202.09883 143.8
[M]- 202.09993 143.8
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

No patent data available for this compound.