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

331
Patents

278.09766 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.10494 162.1
[M+Na]+ 301.08688 169.6
[M-H]- 277.09038 167.5
[M+NH4]+ 296.13148 180.2
[M+K]+ 317.06082 170.4
[M+H-H2O]+ 261.09492 158.6
[M+HCOO]- 323.09586 177.8
[M+CH3COO]- 337.11151 197.7
[M+Na-2H]- 299.07233 162.9
[M]+ 278.09711 165.0
[M]- 278.09821 165.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe