CID 10719

Chamazulene

Structural Information

Molecular Formula
C14H16
SMILES
CCC1=CC2=C(C=CC2=C(C=C1)C)C
InChI
InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
InChIKey
GXGJIOMUZAGVEH-UHFFFAOYSA-N
Compound name
7-ethyl-1,4-dimethylazulene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

65
References

10720
Patents

184.1252 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.13248 137.5
[M+Na]+ 207.11442 146.4
[M-H]- 183.11792 144.3
[M+NH4]+ 202.15902 159.9
[M+K]+ 223.08836 146.3
[M+H-H2O]+ 167.12246 134.1
[M+HCOO]- 229.12340 161.7
[M+CH3COO]- 243.13905 188.5
[M+Na-2H]- 205.09987 142.6
[M]+ 184.12465 138.1
[M]- 184.12575 138.1
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