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

2361
Patents

290.17563 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.18291 170.1
[M+Na]+ 313.16485 174.6
[M-H]- 289.16835 172.9
[M+NH4]+ 308.20945 188.5
[M+K]+ 329.13879 165.6
[M+H-H2O]+ 273.17289 166.1
[M+HCOO]- 335.17383 183.5
[M+CH3COO]- 349.18948 192.3
[M+Na-2H]- 311.15030 173.3
[M]+ 290.17508 166.2
[M]- 290.17618 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.