CID 78064801

1259976-03-8

Structural Information

Molecular Formula
C14H17Br2NO4
SMILES
CC(C)(C)OC(=O)NC(CC1=CC(=CC(=C1)Br)Br)C(=O)O
InChI
InChI=1S/C14H17Br2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
HQICTPLNJXAZQF-UHFFFAOYSA-N
Compound name
3-(3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.95242 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.95970 173.5
[M+Na]+ 443.94164 180.9
[M-H]- 419.94514 178.3
[M+NH4]+ 438.98624 187.4
[M+K]+ 459.91558 165.3
[M+H-H2O]+ 403.94968 179.2
[M+HCOO]- 465.95062 185.0
[M+CH3COO]- 479.96627 220.4
[M+Na-2H]- 441.92709 175.4
[M]+ 420.95187 207.6
[M]- 420.95297 207.6
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

No patent data available for this compound.