CID 336291

Prop-2-yn-1-yl benzoate

Structural Information

Molecular Formula
C10H8O2
SMILES
C#CCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C10H8O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKey
NBDHEMWCIUHARG-UHFFFAOYSA-N
Compound name
prop-2-ynyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

805
Patents

160.05243 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.05971 134.4
[M+Na]+ 183.04165 144.4
[M-H]- 159.04515 136.6
[M+NH4]+ 178.08625 152.8
[M+K]+ 199.01559 140.8
[M+H-H2O]+ 143.04969 122.8
[M+HCOO]- 205.05063 152.6
[M+CH3COO]- 219.06628 184.7
[M+Na-2H]- 181.02710 139.8
[M]+ 160.05188 130.0
[M]- 160.05298 130.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe