CID 6075283

(2e)-2-[(2e)-2-[2-chloro-3-[(z)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole;iodide

Structural Information

Molecular Formula
C36H44ClN2
SMILES
CCCN\1C2=CC=CC=C2C(/C1=C\C=C\3/CCCC(=C3Cl)/C=C/C4=[N+](C5=CC=CC=C5C4(C)C)CCC)(C)C
InChI
InChI=1S/C36H44ClN2/c1-7-24-38-30-18-11-9-16-28(30)35(3,4)32(38)22-20-26-14-13-15-27(34(26)37)21-23-33-36(5,6)29-17-10-12-19-31(29)39(33)25-8-2/h9-12,16-23H,7-8,13-15,24-25H2,1-6H3/q+1
InChIKey
MMSREVPDKSWDLN-UHFFFAOYSA-N
Compound name
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

186
References

704
Patents

539.3193 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.32658 239.7
[M+Na]+ 562.30852 256.6
[M+NH4]+ 557.35312 251.2
[M+K]+ 578.28246 243.8
[M-H]- 538.31202 247.4
[M+Na-2H]- 560.29397 246.6
[M]+ 539.31875 245.5
[M]- 539.31985 245.5
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