CID 58424

2-bromoethylcarbamic acid 1-naphthyl ester

Structural Information

Molecular Formula
C13H12BrNO2
SMILES
C1=CC=C2C(=C1)C=CC=C2OC(=O)NCCBr
InChI
InChI=1S/C13H12BrNO2/c14-8-9-15-13(16)17-12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,15,16)
InChIKey
XTJDKCYMFPVPPZ-UHFFFAOYSA-N
Compound name
naphthalen-1-yl N-(2-bromoethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.00513 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.012406 157.4
[M+Na]+ 315.994348 167.2
[M-H]- 291.997854 164.0
[M+NH4]+ 311.038953 177.0
[M+K]+ 331.968288 155.8
[M+H-H2O]+ 276.002390 156.3
[M+HCOO]- 338.003331 178.4
[M+CH3COO]- 352.018981 198.9
[M+Na-2H]- 313.979796 165.6
[M]+ 293.00458142 176.8
[M]- 293.00567858 176.8
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.