CID 77987

Bicyclo[4.2.0]octa-1,3,5,7-tetraene

Structural Information

Molecular Formula
C8H6
SMILES
C1=CC=C2C=CC2=C1
InChI
InChI=1S/C8H6/c1-2-4-8-6-5-7(8)3-1/h1-6H
InChIKey
WHEATZOONURNGF-UHFFFAOYSA-N
Compound name
bicyclo[4.2.0]octa-1,3,5,7-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

40
References

81830
Patents

102.04695 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.05423 110.8
[M+Na]+ 125.03617 119.7
[M-H]- 101.03967 116.1
[M+NH4]+ 120.08077 129.0
[M+K]+ 141.01011 120.7
[M+H-H2O]+ 85.044210 101.5
[M+HCOO]- 147.04515 135.6
[M+CH3COO]- 161.06080 171.7
[M+Na-2H]- 123.02162 122.6
[M]+ 102.04640 120.5
[M]- 102.04750 120.5
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