CID 70333

4,6,8-trimethylazulene

Structural Information

Molecular Formula
C13H14
SMILES
CC1=CC(=C2C=CC=C2C(=C1)C)C
InChI
InChI=1S/C13H14/c1-9-7-10(2)12-5-4-6-13(12)11(3)8-9/h4-8H,1-3H3
InChIKey
RUNBRXWUHPOTOO-UHFFFAOYSA-N
Compound name
4,6,8-trimethylazulene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

54
Patents

170.10954 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.11682 132.8
[M+Na]+ 193.09876 142.1
[M-H]- 169.10226 139.8
[M+NH4]+ 188.14336 155.8
[M+K]+ 209.07270 142.3
[M+H-H2O]+ 153.10680 129.6
[M+HCOO]- 215.10774 157.4
[M+CH3COO]- 229.12339 147.7
[M+Na-2H]- 191.08421 138.4
[M]+ 170.10899 133.1
[M]- 170.11009 133.1
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