CID 71861

Benzopyrronium bromide

Structural Information

Molecular Formula
C20H24NO3
SMILES
C[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C
InChI
InChI=1S/C20H24NO3/c1-21(2)14-13-18(15-21)24-19(22)20(23,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18,23H,13-15H2,1-2H3/q+1
InChIKey
DKSDLGLRESJFOT-UHFFFAOYSA-N
Compound name
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

326.17563 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.18291 180.1
[M+Na]+ 349.16485 184.5
[M-H]- 325.16835 187.0
[M+NH4]+ 344.20945 194.9
[M+K]+ 365.13879 174.9
[M+H-H2O]+ 309.17289 174.6
[M+HCOO]- 371.17383 196.6
[M+CH3COO]- 385.18948 196.0
[M+Na-2H]- 347.15030 184.9
[M]+ 326.17508 176.5
[M]- 326.17618 176.5
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