CID 112454

Einecs 263-302-3

Structural Information

Molecular Formula
C26H31N2O4S2
SMILES
CC(=CC1=[N+](C2=C(S1)C=CC(=C2)OC)CCCO)C=C3N(C4=C(S3)C=CC(=C4)OC)CCCO
InChI
InChI=1S/C26H31N2O4S2/c1-18(14-25-27(10-4-12-29)21-16-19(31-2)6-8-23(21)33-25)15-26-28(11-5-13-30)22-17-20(32-3)7-9-24(22)34-26/h6-9,14-17,29-30H,4-5,10-13H2,1-3H3/q+1
InChIKey
VOJJWQJWCKXSIN-UHFFFAOYSA-N
Compound name
3-[2-[3-[3-(3-hydroxypropyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.17252 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.17980 219.6
[M+Na]+ 522.16174 227.0
[M-H]- 498.16524 223.3
[M+NH4]+ 517.20634 229.6
[M+K]+ 538.13568 213.9
[M+H-H2O]+ 482.16978 216.4
[M+HCOO]- 544.17072 225.4
[M+CH3COO]- 558.18637 226.7
[M+Na-2H]- 520.14719 216.9
[M]+ 499.17197 227.4
[M]- 499.17307 227.4
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.