CID 10821

Ethynylbenzene

Structural Information

Molecular Formula
C8H6
SMILES
C#CC1=CC=CC=C1
InChI
InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
InChIKey
UEXCJVNBTNXOEH-UHFFFAOYSA-N
Compound name
ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

570
References

54200
Patents

102.04695 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.05423 119.5
[M+Na]+ 125.03617 130.3
[M-H]- 101.03967 122.0
[M+NH4]+ 120.08077 140.2
[M+K]+ 141.01011 126.4
[M+H-H2O]+ 85.044210 108.7
[M+HCOO]- 147.04515 138.7
[M+CH3COO]- 161.06080 176.5
[M+Na-2H]- 123.02162 127.3
[M]+ 102.04640 113.3
[M]- 102.04750 113.3
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