CID 152962

Azulene sn

Structural Information

Molecular Formula

C₁₅H₁₈O₃S

SMILES

CC1=C2C=CC(=C2C=C(C=C1)C(C)C)S(=O)(=O)OC

InChI

InChI=1S/C15H18O3S/c1-10(2)12-6-5-11(3)13-7-8-15(14(13)9-12)19(16,17)18-4/h5-10H,1-4H3

InChIKey

YCNOCVINSKLZHY-UHFFFAOYSA-N

Compound name

methyl 4-methyl-7-propan-2-ylazulene-1-sulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 14
References: 0
Patents: 278.09766 Da
Monoisotopic Mass: 3.7
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]+	279.10494	163.3
[M+Na]+	301.08688	173.1
[M+NH4]+	296.13148	170.4
[M+K]+	317.06082	169.0
[M-H]-	277.09038	164.1
[M+Na-2H]-	299.07233	167.2
[M]+	278.09711	165.5
[M]-	278.09821	165.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.