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]+ 203.179426 144.8
[M+Na]+ 225.161368 150.2
[M-H]- 201.164874 150.3
[M+NH4]+ 220.205973 166.0
[M+K]+ 241.135308 150.0
[M+H-H2O]+ 185.169410 141.0
[M+HCOO]- 247.170351 163.7
[M+CH3COO]- 261.186001 192.2
[M+Na-2H]- 223.146816 145.3
[M]+ 202.17160142 140.2
[M]- 202.17269858 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.