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 182.3
[M+Na]+ 350.16344 187.7
[M-H]- 326.16694 184.8
[M+NH4]+ 345.20804 197.0
[M+K]+ 366.13738 177.4
[M+H-H2O]+ 310.17148 178.3
[M+HCOO]- 372.17242 193.8
[M+CH3COO]- 386.18807 192.7
[M+Na-2H]- 348.14889 180.6
[M]+ 327.17367 181.0
[M]- 327.17477 181.0
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.