CID 123130

1,3-diethynylbenzene

Structural Information

Molecular Formula
C10H6
SMILES
C#CC1=CC(=CC=C1)C#C
InChI
InChI=1S/C10H6/c1-3-9-6-5-7-10(4-2)8-9/h1-2,5-8H
InChIKey
PNXLPYYXCOXPBM-UHFFFAOYSA-N
Compound name
1,3-diethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

966
Patents

126.04695 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.054226 141.3
[M+Na]+ 149.036168 152.8
[M-H]- 125.039674 143.9
[M+NH4]+ 144.080773 156.0
[M+K]+ 165.010108 147.2
[M+H-H2O]+ 109.044210 128.0
[M+HCOO]- 171.045151 151.8
[M+CH3COO]- 185.060801 202.6
[M+Na-2H]- 147.021616 144.3
[M]+ 126.04640142 132.6
[M]- 126.04749858 132.6
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