CID 2370

Bethanechol

Structural Information

Molecular Formula
C7H17N2O2
SMILES
CC(C[N+](C)(C)C)OC(=O)N
InChI
InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1
InChIKey
NZUPCNDJBJXXRF-UHFFFAOYSA-O
Compound name
2-carbamoyloxypropyl(trimethyl)azanium
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1130
References

10516
Patents

161.129 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.13628 132.4
[M+Na]+ 184.11822 138.2
[M-H]- 160.12172 134.0
[M+NH4]+ 179.16282 153.2
[M+K]+ 200.09216 134.2
[M+H-H2O]+ 144.12626 130.4
[M+HCOO]- 206.12720 155.6
[M+CH3COO]- 220.14285 179.0
[M+Na-2H]- 182.10367 139.7
[M]+ 161.12845 131.8
[M]- 161.12955 131.8
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