CID 71388501

Ethyl guaiazulene sulfonate

Structural Information

Molecular Formula
C17H22O3S
SMILES
CCOS(=O)(=O)C1=CC(=C2C1=C(C=CC(=C2)C(C)C)C)C
InChI
InChI=1S/C17H22O3S/c1-6-20-21(18,19)16-9-13(5)15-10-14(11(2)3)8-7-12(4)17(15)16/h7-11H,6H2,1-5H3
InChIKey
RBHFPIHDGCGQPN-UHFFFAOYSA-N
Compound name
ethyl 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

306.12897 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.13625 169.2
[M+Na]+ 329.11819 177.1
[M-H]- 305.12169 176.0
[M+NH4]+ 324.16279 187.2
[M+K]+ 345.09213 178.4
[M+H-H2O]+ 289.12623 165.4
[M+HCOO]- 351.12717 185.7
[M+CH3COO]- 365.14282 206.8
[M+Na-2H]- 327.10364 168.9
[M]+ 306.12842 174.9
[M]- 306.12952 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe