CID 427387

Nsc211506

Structural Information

Molecular Formula
C16H19BrNO3
SMILES
C1C[N+]2(CC=C(C2C1O)CO)CC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C16H19BrNO3/c17-13-3-1-11(2-4-13)15(21)9-18-7-5-12(10-19)16(18)14(20)6-8-18/h1-5,14,16,19-20H,6-10H2/q+1
InChIKey
LOKCFKNKOKYQJW-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-[1-hydroxy-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.05484 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.06212 180.6
[M+Na]+ 375.04406 190.5
[M-H]- 351.04756 187.3
[M+NH4]+ 370.08866 201.0
[M+K]+ 391.01800 173.2
[M+H-H2O]+ 335.05210 183.6
[M+HCOO]- 397.05304 195.6
[M+CH3COO]- 411.06869 195.6
[M+Na-2H]- 373.02951 183.6
[M]+ 352.05429 196.5
[M]- 352.05539 196.5
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.