CID 5477072

53655-17-7

Structural Information

Molecular Formula
C39H34Cl2N3S2
SMILES
CCN\1C2=C(C=CC(=C2)Cl)S/C1=C\C=C\3/CCC(=C3N(C4=CC=CC=C4)C5=CC=CC=C5)/C=C/C6=[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-[(5E)-2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

73
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 272.8
[M+Na]+ 701.14632 281.7
[M-H]- 677.14982 288.2
[M+NH4]+ 696.19092 279.9
[M+K]+ 717.12026 266.0
[M+H-H2O]+ 661.15436 266.9
[M+HCOO]- 723.15530 273.5
[M+CH3COO]- 737.17095 277.3
[M+Na-2H]- 699.13177 263.2
[M]+ 678.15655 280.0
[M]- 678.15765 280.0
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