CID 6264877

Ir-1061

Structural Information

Molecular Formula
C44H34ClS2
SMILES
C1CC(=C(/C(=C\C=C2C=C(SC(=C2)C3=CC=CC=C3)C4=CC=CC=C4)/C1)Cl)/C=C/C5=CC(=[S+]C(=C5)C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C44H34ClS2/c45-44-38(26-24-32-28-40(34-14-5-1-6-15-34)46-41(29-32)35-16-7-2-8-17-35)22-13-23-39(44)27-25-33-30-42(36-18-9-3-10-19-36)47-43(31-33)37-20-11-4-12-21-37/h1-12,14-21,24-31H,13,22-23H2/q+1
InChIKey
LDGKYTBLPXFLOU-UHFFFAOYSA-N
Compound name
4-[(E)-2-[(3Z)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

14
Patents

661.179 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.18628 267.8
[M+Na]+ 684.16822 271.2
[M-H]- 660.17172 283.6
[M+NH4]+ 679.21282 267.1
[M+K]+ 700.14216 252.2
[M+H-H2O]+ 644.17626 255.5
[M+HCOO]- 706.17720 269.5
[M+CH3COO]- 720.19285 269.4
[M+Na-2H]- 682.15367 262.7
[M]+ 661.17845 262.6
[M]- 661.17955 262.6
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.