CID 6429077

Calamenene

Structural Information

Molecular Formula
C15H22
SMILES
C[C@H]1CC[C@H](C2=C1C=CC(=C2)C)C(C)C
InChI
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1
InChIKey
PGTJIOWQJWHTJJ-STQMWFEESA-N
Compound name
(1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

527
Patents

202.17215 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.179426 147.2
[M+Na]+ 225.161368 154.0
[M-H]- 201.164874 151.5
[M+NH4]+ 220.205973 168.1
[M+K]+ 241.135308 150.8
[M+H-H2O]+ 185.169410 141.5
[M+HCOO]- 247.170351 165.8
[M+CH3COO]- 261.186001 191.9
[M+Na-2H]- 223.146816 150.2
[M]+ 202.17160142 145.6
[M]- 202.17269858 145.6
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