CID 171287

53655-17-7

Structural Information

Molecular Formula
C39H34Cl2N3S2
SMILES
CCN1C2=C(C=CC(=C2)Cl)SC1=CC=C3CCC(=C3N(C4=CC=CC=C4)C5=CC=CC=C5)C=CC6=[N+](C7=C(S6)C=CC(=C7)Cl)CC
InChI
InChI=1S/C39H34Cl2N3S2/c1-3-42-33-25-29(40)19-21-35(33)45-37(42)23-17-27-15-16-28(18-24-38-43(4-2)34-26-30(41)20-22-36(34)46-38)39(27)44(31-11-7-5-8-12-31)32-13-9-6-10-14-32/h5-14,17-26H,3-4,15-16H2,1-2H3/q+1
InChIKey
ODXKVQKYWCBUDK-UHFFFAOYSA-N
Compound name
N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

874
Patents

678.1571 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.16438 255.5
[M+Na]+ 701.14632 274.8
[M+NH4]+ 696.19092 265.6
[M+K]+ 717.12026 262.5
[M-H]- 677.14982 268.1
[M+Na-2H]- 699.13177 265.5
[M]+ 678.15655 263.9
[M]- 678.15765 263.9
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

patents stripe