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]+ 279.104936 161.5
[M+Na]+ 301.086878 169.5
[M-H]- 277.090384 168.4
[M+NH4]+ 296.131483 180.4
[M+K]+ 317.060818 171.1
[M+H-H2O]+ 261.094920 157.9
[M+HCOO]- 323.095861 178.7
[M+CH3COO]- 337.111511 200.0
[M+Na-2H]- 299.072326 162.7
[M]+ 278.09711142 166.2
[M]- 278.09820858 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.