CID 6913059

Einecs 252-296-8

Structural Information

Molecular Formula
C24H27N2O3S3
SMILES
CCN\1C2=CC=CC=C2S/C1=C/C(=C/C3=[N+](C4=CC=CC=C4S3)CCC(C)S(=O)(=O)O)/C
InChI
InChI=1S/C24H26N2O3S3/c1-4-25-19-9-5-7-11-21(19)30-23(25)15-17(2)16-24-26(14-13-18(3)32(27,28)29)20-10-6-8-12-22(20)31-24/h5-12,15-16,18H,4,13-14H2,1-3H3/p+1
InChIKey
HHGWLRNRKVHQRS-UHFFFAOYSA-O
Compound name
4-[2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

487.11838 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.12566 204.6
[M+Na]+ 510.10760 216.0
[M+NH4]+ 505.15220 211.8
[M+K]+ 526.08154 208.5
[M-H]- 486.11110 207.5
[M+Na-2H]- 508.09305 207.9
[M]+ 487.11783 208.6
[M]- 487.11893 208.6
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.