CID 65858

Egualen sodium hydrate

Structural Information

Molecular Formula

C₁₅H₁₈O₃S

SMILES

CCC1=CC(=C2C1=CC=CC(=C2)C(C)C)S(=O)(=O)O

InChI

InChI=1S/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)

InChIKey

NARQSHREEUXZBT-UHFFFAOYSA-N

Compound name

3-ethyl-7-propan-2-ylazulene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 21
References: 327
Patents: 278.09766 Da
Monoisotopic Mass: 3.6
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	172.6
[M+NH4]+	296.13148	170.0
[M+K]+	317.06082	168.7
[M-H]-	277.09038	163.6
[M+Na-2H]-	299.07233	166.7
[M]+	278.09711	165.2
[M]-	278.09821	165.2

Literature stripe

literature stripe

Patent stripe

patents stripe