CID 44146695

Naphtho(1,2-d)thiazolium, 2-(3-(7-chloro-1-ethyl-4(1h)-quinolinylidene)-1-propenyl)-1-ethyl-, salt with 4-methylbenzenesulfonic acid (1:1)

Structural Information

Molecular Formula
C27H24ClN2S
SMILES
CCN1/C(=C/C=C/C2=C3C=CC(=CC3=[N+](C=C2)CC)Cl)/SC4=C1C5=CC=CC=C5C=C4
InChI
InChI=1S/C27H24ClN2S/c1-3-29-17-16-20(22-14-13-21(28)18-24(22)29)9-7-11-26-30(4-2)27-23-10-6-5-8-19(23)12-15-25(27)31-26/h5-18H,3-4H2,1-2H3/q+1
InChIKey
JVJRFBLBRCYECL-UHFFFAOYSA-N
Compound name
(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1-ethylbenzo[e][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.1349 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.14218 212.6
[M+Na]+ 466.12412 223.7
[M-H]- 442.12762 219.3
[M+NH4]+ 461.16872 225.7
[M+K]+ 482.09806 207.3
[M+H-H2O]+ 426.13216 205.7
[M+HCOO]- 488.13310 220.1
[M+CH3COO]- 502.14875 221.0
[M+Na-2H]- 464.10957 214.1
[M]+ 443.13435 217.8
[M]- 443.13545 217.8
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.