CID 111560

Einecs 272-150-7

Structural Information

Molecular Formula
C27H25N2S
SMILES
CCN1C(=CC=CC2=CC=[N+](C3=CC=CC=C23)CC)SC4=C1C5=CC=CC=C5C=C4
InChI
InChI=1S/C27H25N2S/c1-3-28-19-18-21(22-12-7-8-14-24(22)28)11-9-15-26-29(4-2)27-23-13-6-5-10-20(23)16-17-25(27)30-26/h5-19H,3-4H2,1-2H3/q+1
InChIKey
GDZGNEZLFOKVQF-UHFFFAOYSA-N
Compound name
1-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.17386 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.18114 204.8
[M+Na]+ 432.16308 214.7
[M-H]- 408.16658 211.6
[M+NH4]+ 427.20768 218.1
[M+K]+ 448.13702 199.0
[M+H-H2O]+ 392.17112 197.4
[M+HCOO]- 454.17206 217.1
[M+CH3COO]- 468.18771 213.4
[M+Na-2H]- 430.14853 207.6
[M]+ 409.17331 207.4
[M]- 409.17441 207.4
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.