CID 50668

Ro 2-1976

Structural Information

Molecular Formula
C17H21BrN3O2
SMILES
CN(C1=CC=C(C=C1)Br)C(=O)OC2=C(N=CC=C2)C[N+](C)(C)C
InChI
InChI=1S/C17H21BrN3O2/c1-20(14-9-7-13(18)8-10-14)17(22)23-16-6-5-11-19-15(16)12-21(2,3)4/h5-11H,12H2,1-4H3/q+1
InChIKey
UPYAZDBPMOPJEM-UHFFFAOYSA-N
Compound name
[3-[(4-bromophenyl)-methylcarbamoyl]oxypyridin-2-yl]methyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0817 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.08898 180.4
[M+Na]+ 401.07092 189.0
[M-H]- 377.07442 190.7
[M+NH4]+ 396.11552 195.4
[M+K]+ 417.04486 173.7
[M+H-H2O]+ 361.07896 179.5
[M+HCOO]- 423.07990 201.2
[M+CH3COO]- 437.09555 215.8
[M+Na-2H]- 399.05637 188.7
[M]+ 378.08115 201.1
[M]- 378.08225 201.1
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

No patent data available for this compound.