CID 109884

68239-11-2

Structural Information

Molecular Formula
C17H22NO5S2
SMILES
CC1=[N+](C2=CC3=C(C=C2S1)OC4(O3)CCCCC4)CCCS(=O)(=O)O
InChI
InChI=1S/C17H21NO5S2/c1-12-18(8-5-9-25(19,20)21)13-10-14-15(11-16(13)24-12)23-17(22-14)6-3-2-4-7-17/h10-11H,2-9H2,1H3/p+1
InChIKey
LNTHAPOUCNPOLE-UHFFFAOYSA-O
Compound name
3-(6-methylspiro[[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-2,1'-cyclohexane]-7-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.09393 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.10121 182.5
[M+Na]+ 407.08315 191.7
[M-H]- 383.08665 188.8
[M+NH4]+ 402.12775 198.5
[M+K]+ 423.05709 184.3
[M+H-H2O]+ 367.09119 182.5
[M+HCOO]- 429.09213 188.5
[M+CH3COO]- 443.10778 202.1
[M+Na-2H]- 405.06860 189.3
[M]+ 384.09338 187.4
[M]- 384.09448 187.4
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

No patent data available for this compound.