CID 18446849

Benzyl 5-bromopyridin-3-ylcarbamate

Structural Information

Molecular Formula
C13H11BrN2O2
SMILES
C1=CC=C(C=C1)COC(=O)NC2=CC(=CN=C2)Br
InChI
InChI=1S/C13H11BrN2O2/c14-11-6-12(8-15-7-11)16-13(17)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKey
QHVXEKSVCNDLMZ-UHFFFAOYSA-N
Compound name
benzyl N-(5-bromopyridin-3-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

306.0004 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.00768 158.4
[M+Na]+ 328.98962 168.1
[M-H]- 304.99312 166.0
[M+NH4]+ 324.03422 175.0
[M+K]+ 344.96356 156.7
[M+H-H2O]+ 288.99766 156.1
[M+HCOO]- 350.99860 179.8
[M+CH3COO]- 365.01425 199.7
[M+Na-2H]- 326.97507 166.3
[M]+ 305.99985 177.2
[M]- 306.00095 177.2
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

patents stripe