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]+ 294.01241 157.4
[M+Na]+ 315.99435 167.2
[M-H]- 291.99785 164.0
[M+NH4]+ 311.03895 177.0
[M+K]+ 331.96829 155.8
[M+H-H2O]+ 276.00239 156.3
[M+HCOO]- 338.00333 178.4
[M+CH3COO]- 352.01898 198.9
[M+Na-2H]- 313.97980 165.6
[M]+ 293.00458 176.8
[M]- 293.00568 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.