CID 2734477

(2s)-3-(4-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

Structural Information

Molecular Formula
C14H18BrNO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey
ULNOXUAEIPUJMK-NSHDSACASA-N
Compound name
(2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

805
Patents

343.04193 Da
Monoisotopic Mass

2.5
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

literature stripe

Patent stripe

patents stripe