CID 36619

1,2,3,3a-tetrahydroazulene

Structural Information

Molecular Formula
C10H12
SMILES
C1CC2C=CC=CC=C2C1
InChI
InChI=1S/C10H12/c1-2-5-9-7-4-8-10(9)6-3-1/h1-3,5-6,9H,4,7-8H2
InChIKey
FJIPMVPOTCVXRR-UHFFFAOYSA-N
Compound name
1,2,3,3a-tetrahydroazulene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

158
Patents

132.0939 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.101176 124.2
[M+Na]+ 155.083118 130.0
[M-H]- 131.086624 129.7
[M+NH4]+ 150.127723 147.3
[M+K]+ 171.057058 130.6
[M+H-H2O]+ 115.091160 120.4
[M+HCOO]- 177.092101 146.8
[M+CH3COO]- 191.107751 138.0
[M+Na-2H]- 153.068566 131.2
[M]+ 132.09335142 119.5
[M]- 132.09444858 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