CID 427390

Nsc211509

Structural Information

Molecular Formula
C16H21BrNO3
SMILES
C1C[N+]2(CCC(C2C1CO)O)CC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C16H21BrNO3/c17-13-3-1-11(2-4-13)15(21)9-18-7-5-12(10-19)16(18)14(20)6-8-18/h1-4,12,14,16,19-20H,5-10H2/q+1
InChIKey
AYSAJWVIAIDRTR-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-[1-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.07047 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.07775 182.3
[M+Na]+ 377.05969 191.4
[M-H]- 353.06319 188.6
[M+NH4]+ 372.10429 202.6
[M+K]+ 393.03363 174.1
[M+H-H2O]+ 337.06773 185.4
[M+HCOO]- 399.06867 196.0
[M+CH3COO]- 413.08432 196.0
[M+Na-2H]- 375.04514 184.4
[M]+ 354.06992 196.9
[M]- 354.07102 196.9
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.