CID 5902167

Nsc662250

Structural Information

Molecular Formula
C21H23INO2S
SMILES
COC1=C(C=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CCCCI)OC
InChI
InChI=1S/C21H23INO2S/c1-24-18-11-9-16(15-19(18)25-2)10-12-21-23(14-6-5-13-22)17-7-3-4-8-20(17)26-21/h3-4,7-12,15H,5-6,13-14H2,1-2H3/q+1/b12-10+
InChIKey
XJWOAGFUUXJCDM-ZRDIBKRKSA-N
Compound name
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(4-iodobutyl)-1,3-benzothiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.0494 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.05668 200.2
[M+Na]+ 503.03862 202.3
[M-H]- 479.04212 199.6
[M+NH4]+ 498.08322 209.9
[M+K]+ 519.01256 196.5
[M+H-H2O]+ 463.04666 190.7
[M+HCOO]- 525.04760 212.8
[M+CH3COO]- 539.06325 216.3
[M+Na-2H]- 501.02407 190.5
[M]+ 480.04885 204.3
[M]- 480.04995 204.3
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.