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

0
Patents

525.1226 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.12988 230.6
[M+Na]+ 548.11182 242.3
[M-H]- 524.11532 238.5
[M+NH4]+ 543.15642 243.6
[M+K]+ 564.08576 225.9
[M+H-H2O]+ 508.11986 226.4
[M+HCOO]- 570.12080 233.7
[M+CH3COO]- 584.13645 237.9
[M+Na-2H]- 546.09727 229.4
[M]+ 525.12205 238.5
[M]- 525.12315 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.