CID 2275

Sodium gualenate

Structural Information

Molecular Formula
C15H18O3S
SMILES
CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)O
InChI
InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3,(H,16,17,18)
InChIKey
VIZXMHCBZLGUET-UHFFFAOYSA-N
Compound name
3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

19
References

2230
Patents

278.09766 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.104936 160.9
[M+Na]+ 301.086878 169.2
[M-H]- 277.090384 166.7
[M+NH4]+ 296.131483 179.3
[M+K]+ 317.060818 170.2
[M+H-H2O]+ 261.094920 157.7
[M+HCOO]- 323.095861 176.5
[M+CH3COO]- 337.111511 198.8
[M+Na-2H]- 299.072326 161.2
[M]+ 278.09711142 164.2
[M]- 278.09820858 164.2
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

patents stripe