CID 72083

Cyclopyrronium bromide

Structural Information

Molecular Formula
C20H30NO2
SMILES
CC[N+]1(CCC(C1)OC(=O)C(C2CCCC2)C3=CC=CC=C3)C
InChI
InChI=1S/C20H30NO2/c1-3-21(2)14-13-18(15-21)23-20(22)19(17-11-7-8-12-17)16-9-5-4-6-10-16/h4-6,9-10,17-19H,3,7-8,11-15H2,1-2H3/q+1
InChIKey
ALFZXSYVXNSOBR-UHFFFAOYSA-N
Compound name
(1-ethyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

316.22766 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.23494 182.2
[M+Na]+ 339.21688 184.3
[M-H]- 315.22038 189.5
[M+NH4]+ 334.26148 199.7
[M+K]+ 355.19082 175.6
[M+H-H2O]+ 299.22492 176.8
[M+HCOO]- 361.22586 198.5
[M+CH3COO]- 375.24151 197.9
[M+Na-2H]- 337.20233 180.4
[M]+ 316.22711 176.8
[M]- 316.22821 176.8
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