CID 3622

Homatropine methylbromide

Structural Information

Molecular Formula
C17H24NO3
SMILES
C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)C
InChI
InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1
InChIKey
WKWOJBUWWZTUQV-UHFFFAOYSA-N
Compound name
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

47
References

2367
Patents

290.17563 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.182906 170.1
[M+Na]+ 313.164848 174.6
[M-H]- 289.168354 172.9
[M+NH4]+ 308.209453 188.5
[M+K]+ 329.138788 165.6
[M+H-H2O]+ 273.172890 166.1
[M+HCOO]- 335.173831 183.5
[M+CH3COO]- 349.189481 192.3
[M+Na-2H]- 311.150296 173.3
[M]+ 290.17508142 166.2
[M]- 290.17617858 166.2
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