CID 11695862

82278-95-3

Structural Information

Molecular Formula
C14H18BrNO4
SMILES
CC(C)(C)OC(=O)NC(CC1=CC(=CC=C1)Br)C(=O)O
InChI
InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
FBUDYESOPLBQIR-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

343.04193 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.04921 171.7
[M+Na]+ 366.03115 179.4
[M-H]- 342.03465 176.0
[M+NH4]+ 361.07575 187.6
[M+K]+ 382.00509 168.9
[M+H-H2O]+ 326.03919 170.4
[M+HCOO]- 388.04013 188.2
[M+CH3COO]- 402.05578 206.2
[M+Na-2H]- 364.01660 174.4
[M]+ 343.04138 190.9
[M]- 343.04248 190.9
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