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]+ 300.05938 162.4
[M+Na]+ 322.04132 172.6
[M-H]- 298.04482 168.6
[M+NH4]+ 317.08592 181.6
[M+K]+ 338.01526 161.6
[M+H-H2O]+ 282.04936 161.7
[M+HCOO]- 344.05030 182.1
[M+CH3COO]- 358.06595 202.1
[M+Na-2H]- 320.02677 167.6
[M]+ 299.05155 182.8
[M]- 299.05265 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