CID 119008

2-[5-(1,3-dihydro-1,3,3-trimethyl-2h-indol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-3h-indolium iodide

Structural Information

Molecular Formula
C27H31N2
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC=CC=C3C(C4=CC=CC=C4N3C)(C)C)C)C
InChI
InChI=1S/C27H31N2/c1-26(2)20-14-10-12-16-22(20)28(5)24(26)18-8-7-9-19-25-27(3,4)21-15-11-13-17-23(21)29(25)6/h7-19H,1-6H3/q+1
InChIKey
BJWYLGUXZMRYGX-UHFFFAOYSA-N
Compound name
1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

538
Patents

383.24872 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.25600 201.1
[M+Na]+ 406.23794 211.8
[M-H]- 382.24144 208.0
[M+NH4]+ 401.28254 220.5
[M+K]+ 422.21188 197.0
[M+H-H2O]+ 366.24598 195.1
[M+HCOO]- 428.24692 218.3
[M+CH3COO]- 442.26257 216.3
[M+Na-2H]- 404.22339 201.4
[M]+ 383.24817 202.5
[M]- 383.24927 202.5
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

patents stripe