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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.10494 161.5
[M+Na]+ 301.08688 169.5
[M-H]- 277.09038 168.4
[M+NH4]+ 296.13148 180.4
[M+K]+ 317.06082 171.1
[M+H-H2O]+ 261.09492 157.9
[M+HCOO]- 323.09586 178.7
[M+CH3COO]- 337.11151 200.0
[M+Na-2H]- 299.07233 162.7
[M]+ 278.09711 166.2
[M]- 278.09821 166.2
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

No patent data available for this compound.