CID 113886

Einecs 264-477-9

Structural Information

Molecular Formula
C25H27N2O4S2
SMILES
COC1=CC2=C(C=C1)N(C(=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)OC)CCO)S2)CCO
InChI
InChI=1S/C25H27N2O4S2/c1-30-18-8-10-20-22(16-18)32-24(26(20)12-14-28)6-4-3-5-7-25-27(13-15-29)21-11-9-19(31-2)17-23(21)33-25/h3-11,16-17,28-29H,12-15H2,1-2H3/q+1
InChIKey
MBVJWVLVCSCIHT-UHFFFAOYSA-N
Compound name
2-[2-[5-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazol-3-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.14124 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.14852 215.7
[M+Na]+ 506.13046 224.5
[M-H]- 482.13396 219.6
[M+NH4]+ 501.17506 226.5
[M+K]+ 522.10440 210.3
[M+H-H2O]+ 466.13850 212.5
[M+HCOO]- 528.13944 223.1
[M+CH3COO]- 542.15509 221.9
[M+Na-2H]- 504.11591 214.1
[M]+ 483.14069 222.9
[M]- 483.14179 222.9
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.