CID 11127402

Isolongifolene

Structural Information

Molecular Formula
C15H24
SMILES
CC1(CCC=C2[C@@]13CC[C@@H](C3)C2(C)C)C
InChI
InChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1
InChIKey
CQUAYTJDLQBXCQ-NHYWBVRUSA-N
Compound name
(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

867
Patents

204.1878 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 150.0
[M+Na]+ 227.17702 158.6
[M-H]- 203.18052 154.7
[M+NH4]+ 222.22162 181.1
[M+K]+ 243.15096 154.2
[M+H-H2O]+ 187.18506 146.0
[M+HCOO]- 249.18600 168.0
[M+CH3COO]- 263.20165 163.3
[M+Na-2H]- 225.16247 154.0
[M]+ 204.18725 148.8
[M]- 204.18835 148.8
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