CID 68674864

339185-69-2

Structural Information

Molecular Formula
C13H16BrNO3
SMILES
CC(C)(C)OC(=O)NCC(=O)C1=CC(=CC=C1)Br
InChI
InChI=1S/C13H16BrNO3/c1-13(2,3)18-12(17)15-8-11(16)9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,15,17)
InChIKey
MIDAIEZTKCDPNH-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-(3-bromophenyl)-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

313.03137 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.03865 164.1
[M+Na]+ 336.02059 173.2
[M-H]- 312.02409 170.0
[M+NH4]+ 331.06519 182.1
[M+K]+ 351.99453 162.7
[M+H-H2O]+ 296.02863 163.1
[M+HCOO]- 358.02957 183.2
[M+CH3COO]- 372.04522 202.9
[M+Na-2H]- 334.00604 168.9
[M]+ 313.03082 184.2
[M]- 313.03192 184.2
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