CID 5939649

1742-90-1

Structural Information

Molecular Formula
C29H25N2S2
SMILES
CC/C(=C\C1=[N+](C2=C(S1)C=CC3=CC=CC=C32)C)/C=C\4/N(C5=C(S4)C=CC6=CC=CC=C65)C
InChI
InChI=1S/C29H25N2S2/c1-4-19(17-26-30(2)28-22-11-7-5-9-20(22)13-15-24(28)32-26)18-27-31(3)29-23-12-8-6-10-21(23)14-16-25(29)33-27/h5-18H,4H2,1-3H3/q+1
InChIKey
PKSGFGUEIRRUFZ-UHFFFAOYSA-N
Compound name
(2Z)-1-methyl-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.1459 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.15318 203.0
[M+Na]+ 488.13512 222.5
[M+NH4]+ 483.17972 214.8
[M+K]+ 504.10906 211.1
[M-H]- 464.13862 211.5
[M+Na-2H]- 486.12057 210.8
[M]+ 465.14535 210.0
[M]- 465.14645 210.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.