CID 90799

22527-72-6

Structural Information

Molecular Formula
C11H13BrN2O4
SMILES
CCC(COC(=O)NC1=CC=CC=C1)([N+](=O)[O-])Br
InChI
InChI=1S/C11H13BrN2O4/c1-2-11(12,14(16)17)8-18-10(15)13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,15)
InChIKey
FOFZHBKHCDFOPR-UHFFFAOYSA-N
Compound name
(2-bromo-2-nitrobutyl) N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.00586 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.013136 163.2
[M+Na]+ 338.995078 170.8
[M-H]- 314.998584 168.8
[M+NH4]+ 334.039683 179.8
[M+K]+ 354.969018 156.6
[M+H-H2O]+ 299.003120 165.7
[M+HCOO]- 361.004061 184.5
[M+CH3COO]- 375.019711 195.7
[M+Na-2H]- 336.980526 171.9
[M]+ 316.00531142 181.5
[M]- 316.00640858 181.5
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

No patent data available for this compound.