CID 105193

3h-indolium, 1-ethyl-2-[3-(1-ethyl-1,3-dihydro-3,3-dimethyl-2h-indol-2-ylidene)-1-propenyl]-3,3-dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)

Structural Information

Molecular Formula
C27H33N2
SMILES
CCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C
InChI
InChI=1S/C27H33N2/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2/h9-19H,7-8H2,1-6H3/q+1
InChIKey
PUIDNHIQNRMZGS-UHFFFAOYSA-N
Compound name
1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

40
Patents

385.26437 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.27165 201.9
[M+Na]+ 408.25359 212.3
[M-H]- 384.25709 208.7
[M+NH4]+ 403.29819 221.2
[M+K]+ 424.22753 197.9
[M+H-H2O]+ 368.26163 195.8
[M+HCOO]- 430.26257 218.9
[M+CH3COO]- 444.27822 217.8
[M+Na-2H]- 406.23904 202.2
[M]+ 385.26382 204.1
[M]- 385.26492 204.1
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