CID 136086398

72797-21-8

Structural Information

Molecular Formula
C32H30N3OS2
SMILES
CCN1C=C/C(=C\C=C\2/C(=O)N(/C(=C\C3=[N+](C4=C(S3)C=CC5=CC=CC=C54)CC)/S2)CC)/C6=CC=CC=C61
InChI
InChI=1S/C32H30N3OS2/c1-4-33-20-19-23(24-12-9-10-14-26(24)33)16-18-28-32(36)35(6-3)30(38-28)21-29-34(5-2)31-25-13-8-7-11-22(25)15-17-27(31)37-29/h7-21H,4-6H2,1-3H3/q+1/b23-16+,28-18+
InChIKey
HDQWQPDQTPYZJI-BDHXZHMFSA-N
Compound name
(2E,5E)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.18304 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.19032 236.9
[M+Na]+ 559.17226 249.7
[M-H]- 535.17576 246.8
[M+NH4]+ 554.21686 246.6
[M+K]+ 575.14620 232.7
[M+H-H2O]+ 519.18030 231.1
[M+HCOO]- 581.18124 245.6
[M+CH3COO]- 595.19689 244.3
[M+Na-2H]- 557.15771 234.6
[M]+ 536.18249 243.7
[M]- 536.18359 243.7
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.