CID 3085917

Alpha-(delta)-guaiene

Structural Information

Molecular Formula
C15H22
SMILES
C[C@H]1C=C[C@H]2[C@H]1C[C@@H](C=C[C@H]2C)C(=C)C
InChI
InChI=1S/C15H22/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-8,11-15H,1,9H2,2-4H3/t11-,12+,13-,14-,15+/m1/s1
InChIKey
HHJRENBOSYLJGG-KHMAMNHCSA-N
Compound name
(1S,3aR,4R,7S,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-1,3a,4,7,8,8a-hexahydroazulene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.17215 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.17943 144.8
[M+Na]+ 225.16137 150.2
[M-H]- 201.16487 150.3
[M+NH4]+ 220.20597 166.0
[M+K]+ 241.13531 150.0
[M+H-H2O]+ 185.16941 141.0
[M+HCOO]- 247.17035 163.7
[M+CH3COO]- 261.18600 192.2
[M+Na-2H]- 223.14682 145.3
[M]+ 202.17160 140.2
[M]- 202.17270 140.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.