CID 9231

Azulene

Structural Information

Molecular Formula
C10H8
SMILES
C1=CC=C2C=CC=C2C=C1
InChI
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H
InChIKey
CUFNKYGDVFVPHO-UHFFFAOYSA-N
Compound name
azulene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

333
References

101496
Patents

128.0626 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.06988 121.3
[M+Na]+ 151.05182 129.2
[M-H]- 127.05532 127.6
[M+NH4]+ 146.09642 144.8
[M+K]+ 167.02576 129.7
[M+H-H2O]+ 111.05986 117.9
[M+HCOO]- 173.06080 146.8
[M+CH3COO]- 187.07645 136.3
[M+Na-2H]- 149.03727 130.3
[M]+ 128.06205 119.5
[M]- 128.06315 119.5
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