CID 637866

Cyclooctatetraene

Structural Information

Molecular Formula
C8H8
SMILES
C\1=C\C=C/C=C\C=C1
InChI
InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1?,4-2?,5-3-,6-4-,7-5?,8-6?,8-7-
InChIKey
KDUIUFJBNGTBMD-DLMDZQPMSA-N
Compound name
cyclooctatetraene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

133
References

7020
Patents

104.0626 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.06988 131.1
[M+Na]+ 127.05182 136.5
[M-H]- 103.05532 133.2
[M+NH4]+ 122.09642 141.6
[M+K]+ 143.02576 137.0
[M+H-H2O]+ 87.059860 128.2
[M+HCOO]- 149.06080 143.0
[M+CH3COO]- 163.07645 215.3
[M+Na-2H]- 125.03727 134.8
[M]+ 104.06205 131.0
[M]- 104.06315 131.0
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