CID 116954

2h-pyrrolium, 1-ethyl-3,4-dihydro-5-[3-[1-(3-sulfopropyl)-2-pyrrolidinylidene]-1-propenyl]-, inner salt

Structural Information

Molecular Formula
C16H27N2O3S
SMILES
CCN1CCCC1=CC=CC2=[N+](CCC2)CCCS(=O)(=O)O
InChI
InChI=1S/C16H26N2O3S/c1-2-17-11-4-9-15(17)7-3-8-16-10-5-12-18(16)13-6-14-22(19,20)21/h3,7-8H,2,4-6,9-14H2,1H3/p+1
InChIKey
QHINHTDKDVCVOO-UHFFFAOYSA-O
Compound name
3-[5-[3-(1-ethylpyrrolidin-2-ylidene)prop-1-enyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.17422 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.18150 177.8
[M+Na]+ 350.16344 186.1
[M+NH4]+ 345.20804 183.6
[M+K]+ 366.13738 183.3
[M-H]- 326.16694 178.1
[M+Na-2H]- 348.14889 179.1
[M]+ 327.17367 179.3
[M]- 327.17477 179.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.