CID 2741006

Maybridge4_004072

Structural Information

Molecular Formula

C₁₉H₂₁NO₂S

SMILES

CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)C=C(C#N)S(=O)(=O)C

InChI

InChI=1S/C19H21NO2S/c1-12(2)15-7-6-13(3)19-16(8-14(4)18(19)10-15)9-17(11-20)23(5,21)22/h6-10,12H,1-5H3

InChIKey

AANYXOAZGLBFRK-UHFFFAOYSA-N

Compound name

3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylsulfonylprop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 327.1293 Da
Monoisotopic Mass: 4.4
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]+	328.136576	187.3
[M+Na]+	350.118518	196.9
[M-H]-	326.122024	193.4
[M+NH4]+	345.163123	202.7
[M+K]+	366.092458	195.5
[M+H-H2O]+	310.126560	176.8
[M+HCOO]-	372.127501	199.1
[M+CH3COO]-	386.143151	219.7
[M+Na-2H]-	348.103966	184.2
[M]+	327.12875142	185.6
[M]-	327.12984858	185.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.