CID 68640

Parapenzolate bromide

Structural Information

Molecular Formula
C21H26NO3
SMILES
C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C
InChI
InChI=1S/C21H26NO3/c1-22(2)15-13-19(14-16-22)25-20(23)21(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,24H,13-16H2,1-2H3/q+1
InChIKey
DMXLLYHBWUOZCZ-UHFFFAOYSA-N
Compound name
(1,1-dimethylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

268
Patents

340.19125 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.198526 184.6
[M+Na]+ 363.180468 187.6
[M-H]- 339.183974 190.6
[M+NH4]+ 358.225073 196.7
[M+K]+ 379.154408 177.9
[M+H-H2O]+ 323.188510 178.0
[M+HCOO]- 385.189451 198.4
[M+CH3COO]- 399.205101 199.6
[M+Na-2H]- 361.165916 190.3
[M]+ 340.19070142 179.1
[M]- 340.19179858 179.1
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

patents stripe