CID 3515

Guaiazulene

Structural Information

Molecular Formula
C15H18
SMILES
CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C
InChI
InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
InChIKey
FWKQNCXZGNBPFD-UHFFFAOYSA-N
Compound name
1,4-dimethyl-7-propan-2-ylazulene
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

93
References

12731
Patents

198.14085 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.14813 141.7
[M+Na]+ 221.13007 149.9
[M-H]- 197.13357 148.4
[M+NH4]+ 216.17467 163.5
[M+K]+ 237.10401 150.2
[M+H-H2O]+ 181.13811 138.2
[M+HCOO]- 243.13905 164.7
[M+CH3COO]- 257.15470 192.1
[M+Na-2H]- 219.11552 145.2
[M]+ 198.14030 142.1
[M]- 198.14140 142.1
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