CID 57813315

1177558-43-8

Structural Information

Molecular Formula
C13H18BrNO2
SMILES
CC1=C(C=C(C=C1)Br)CNC(=O)OC(C)(C)C
InChI
InChI=1S/C13H18BrNO2/c1-9-5-6-11(14)7-10(9)8-15-12(16)17-13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKey
GUXCZFWXGCVURT-UHFFFAOYSA-N
Compound name
tert-butyl N-[(5-bromo-2-methylphenyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

299.0521 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.059376 162.4
[M+Na]+ 322.041318 172.6
[M-H]- 298.044824 168.6
[M+NH4]+ 317.085923 181.6
[M+K]+ 338.015258 161.6
[M+H-H2O]+ 282.049360 161.7
[M+HCOO]- 344.050301 182.1
[M+CH3COO]- 358.065951 202.1
[M+Na-2H]- 320.026766 167.6
[M]+ 299.05155142 182.8
[M]- 299.05264858 182.8
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

patents stripe