CID 11458355

Arhimachalene

Structural Information

Molecular Formula

C₁₅H₂₂

SMILES

C[C@H]1CCCC(C2=C1C=CC(=C2)C)(C)C

InChI

InChI=1S/C15H22/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h7-8,10,12H,5-6,9H2,1-4H3/t12-/m0/s1

InChIKey

RIHWULAZACSXEV-LBPRGKRZSA-N

Compound name

(9S)-3,5,5,9-tetramethyl-6,7,8,9-tetrahydrobenzo[7]annulene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 202.17215 Da
Monoisotopic Mass: 5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	203.179426	142.7
[M+Na]+	225.161368	149.1
[M-H]-	201.164874	148.4
[M+NH4]+	220.205973	164.3
[M+K]+	241.135308	149.4
[M+H-H2O]+	185.169410	138.8
[M+HCOO]-	247.170351	161.7
[M+CH3COO]-	261.186001	191.8
[M+Na-2H]-	223.146816	147.7
[M]+	202.17160142	138.9
[M]-	202.17269858	138.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.