CID 86006

16470-41-0

Structural Information

Molecular Formula
C20H24NO4S2
SMILES
CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)O)OCC
InChI
InChI=1S/C20H23NO4S2/c1-3-16(25-4-2)14-19-21(12-7-13-27(22,23)24)20-17-9-6-5-8-15(17)10-11-18(20)26-19/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3/p+1
InChIKey
ZYECOWRNUCPBQN-UHFFFAOYSA-O
Compound name
3-[2-(2-ethoxybut-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.1147 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.12198 195.2
[M+Na]+ 429.10392 203.3
[M-H]- 405.10742 197.8
[M+NH4]+ 424.14852 208.6
[M+K]+ 445.07786 191.3
[M+H-H2O]+ 389.11196 191.9
[M+HCOO]- 451.11290 203.1
[M+CH3COO]- 465.12855 209.6
[M+Na-2H]- 427.08937 199.2
[M]+ 406.11415 202.5
[M]- 406.11525 202.5
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.