CID 10910593

Herbertene

Structural Information

Molecular Formula

C₁₅H₂₂

SMILES

CC1=CC(=CC=C1)[C@]2(CCCC2(C)C)C

InChI

InChI=1S/C15H22/c1-12-7-5-8-13(11-12)15(4)10-6-9-14(15,2)3/h5,7-8,11H,6,9-10H2,1-4H3/t15-/m1/s1

InChIKey

BBZBREYBGRYINI-OAHLLOKOSA-N

Compound name

1-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 202.17215 Da
Monoisotopic Mass: 5.5
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]+	203.17943	145.8
[M+Na]+	225.16137	153.9
[M-H]-	201.16487	153.0
[M+NH4]+	220.20597	171.2
[M+K]+	241.13531	150.7
[M+H-H2O]+	185.16941	140.9
[M+HCOO]-	247.17035	168.0
[M+CH3COO]-	261.18600	187.3
[M+Na-2H]-	223.14682	149.9
[M]+	202.17160	144.6
[M]-	202.17270	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe