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 215.1
[M+Na]+ 510.10760 223.1
[M-H]- 486.11110 219.2
[M+NH4]+ 505.15220 225.9
[M+K]+ 526.08154 209.7
[M+H-H2O]+ 470.11564 213.4
[M+HCOO]- 532.11658 215.7
[M+CH3COO]- 546.13223 222.9
[M+Na-2H]- 508.09305 215.2
[M]+ 487.11783 219.1
[M]- 487.11893 219.1
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.