CID 30222

Nk 378

Structural Information

Molecular Formula
C31H26ClN2S2
SMILES
CCN1C(=CC=C(C=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)Cl)SC5=C1C6=CC=CC=C6C=C5
InChI
InChI=1S/C31H26ClN2S2/c1-3-33-28(35-26-17-13-21-9-5-7-11-24(21)30(26)33)19-15-23(32)16-20-29-34(4-2)31-25-12-8-6-10-22(25)14-18-27(31)36-29/h5-20H,3-4H2,1-2H3/q+1
InChIKey
HGCHIPXGBFYAJU-UHFFFAOYSA-N
Compound name
2-[3-chloro-5-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

525.1226 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.129876 230.6
[M+Na]+ 548.111818 242.3
[M-H]- 524.115324 238.5
[M+NH4]+ 543.156423 243.6
[M+K]+ 564.085758 225.9
[M+H-H2O]+ 508.119860 226.4
[M+HCOO]- 570.120801 233.7
[M+CH3COO]- 584.136451 237.9
[M+Na-2H]- 546.097266 229.4
[M]+ 525.12205142 238.5
[M]- 525.12314858 238.5
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.