CID 110001

Einecs 269-582-3

Structural Information

Molecular Formula
C16H20NO2S
SMILES
CC[N+]1=C(SC2=CC3=C(C=C21)OC4(O3)CCCCC4)C
InChI
InChI=1S/C16H20NO2S/c1-3-17-11(2)20-15-10-14-13(9-12(15)17)18-16(19-14)7-5-4-6-8-16/h9-10H,3-8H2,1-2H3/q+1
InChIKey
SSIVBWVKCRGHDB-UHFFFAOYSA-N
Compound name
7-ethyl-6-methylspiro[[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-2,1'-cyclohexane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.12146 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12874 163.8
[M+Na]+ 313.11068 174.2
[M-H]- 289.11418 172.3
[M+NH4]+ 308.15528 184.5
[M+K]+ 329.08462 166.9
[M+H-H2O]+ 273.11872 161.8
[M+HCOO]- 335.11966 177.0
[M+CH3COO]- 349.13531 176.5
[M+Na-2H]- 311.09613 169.0
[M]+ 290.12091 166.7
[M]- 290.12201 166.7
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.