CID 112708

63665-81-6

Structural Information

Molecular Formula
C33H25N2S2
SMILES
CN1C(=CC(=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)C)C5=CC=CC=C5)SC6=C1C7=CC=CC=C7C=C6
InChI
InChI=1S/C33H25N2S2/c1-34-30(36-28-18-16-23-12-6-8-14-26(23)32(28)34)20-25(22-10-4-3-5-11-22)21-31-35(2)33-27-15-9-7-13-24(27)17-19-29(33)37-31/h3-21H,1-2H3/q+1
InChIKey
NPNXXFUEKAXDPC-UHFFFAOYSA-N
Compound name
1-methyl-2-[3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

513.14594 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.15322 226.8
[M+Na]+ 536.13516 238.1
[M-H]- 512.13866 238.0
[M+NH4]+ 531.17976 238.8
[M+K]+ 552.10910 222.5
[M+H-H2O]+ 496.14320 221.2
[M+HCOO]- 558.14414 234.9
[M+CH3COO]- 572.15979 234.5
[M+Na-2H]- 534.12061 227.2
[M]+ 513.14539 231.3
[M]- 513.14649 231.3
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.