CID 4991

Pyridostigmine

Structural Information

Molecular Formula
C9H13N2O2
SMILES
C[N+]1=CC=CC(=C1)OC(=O)N(C)C
InChI
InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
InChIKey
RVOLLAQWKVFTGE-UHFFFAOYSA-N
Compound name
(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2250
References

18270
Patents

181.0977 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.10498 137.8
[M+Na]+ 204.08692 145.6
[M-H]- 180.09042 142.2
[M+NH4]+ 199.13152 156.9
[M+K]+ 220.06086 140.4
[M+H-H2O]+ 164.09496 133.7
[M+HCOO]- 226.09590 162.1
[M+CH3COO]- 240.11155 179.1
[M+Na-2H]- 202.07237 146.1
[M]+ 181.09715 139.2
[M]- 181.09825 139.2
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