CID 120463

1,4-diethynylbenzene

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

41
References

1935
Patents

126.04695 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.05423 141.3
[M+Na]+ 149.03617 152.8
[M-H]- 125.03967 143.9
[M+NH4]+ 144.08077 156.0
[M+K]+ 165.01011 147.2
[M+H-H2O]+ 109.04421 128.0
[M+HCOO]- 171.04515 151.8
[M+CH3COO]- 185.06080 202.6
[M+Na-2H]- 147.02162 144.3
[M]+ 126.04640 132.6
[M]- 126.04750 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