CID 15923778

Beta-spathulene

Structural Information

Molecular Formula
C15H22
SMILES
CC1=CCC2C1C3C(C3(C)C)CCC2=C
InChI
InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,11-14H,1,6-8H2,2-4H3
InChIKey
HDUMORZKKNOYSS-UHFFFAOYSA-N
Compound name
1,1,7-trimethyl-4-methylidene-2,3,4a,5,7a,7b-hexahydro-1aH-cyclopropa[e]azulene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

202.17215 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.17943 140.9
[M+Na]+ 225.16137 149.6
[M-H]- 201.16487 148.1
[M+NH4]+ 220.20597 160.2
[M+K]+ 241.13531 147.5
[M+H-H2O]+ 185.16941 137.6
[M+HCOO]- 247.17035 158.4
[M+CH3COO]- 261.18600 153.5
[M+Na-2H]- 223.14682 143.9
[M]+ 202.17160 139.7
[M]- 202.17270 139.7
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