CID 4456

Neostigmine

Structural Information

Molecular Formula
C12H19N2O2
SMILES
CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C
InChI
InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
InChIKey
ALWKGYPQUAPLQC-UHFFFAOYSA-N
Compound name
[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

5208
References

19647
Patents

223.14465 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.151926 147.9
[M+Na]+ 246.133868 154.2
[M-H]- 222.137374 154.8
[M+NH4]+ 241.178473 167.2
[M+K]+ 262.107808 149.5
[M+H-H2O]+ 206.141910 144.2
[M+HCOO]- 268.142851 173.2
[M+CH3COO]- 282.158501 193.3
[M+Na-2H]- 244.119316 156.2
[M]+ 223.14410142 150.0
[M]- 223.14519858 150.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe