CID 103667584

1698166-71-0

Structural Information

Molecular Formula
C15H20BrNO5
SMILES
CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC(=C(C=C1)OC)Br
InChI
InChI=1S/C15H20BrNO5/c1-15(2,3)22-14(20)17-11(8-13(18)19)9-5-6-12(21-4)10(16)7-9/h5-7,11H,8H2,1-4H3,(H,17,20)(H,18,19)
InChIKey
BMMDDTRCARZTJO-UHFFFAOYSA-N
Compound name
3-(3-bromo-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.0525 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.05978 177.5
[M+Na]+ 396.04172 185.3
[M-H]- 372.04522 181.9
[M+NH4]+ 391.08632 192.4
[M+K]+ 412.01566 175.4
[M+H-H2O]+ 356.04976 175.9
[M+HCOO]- 418.05070 193.8
[M+CH3COO]- 432.06635 212.2
[M+Na-2H]- 394.02717 179.3
[M]+ 373.05195 198.7
[M]- 373.05305 198.7
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.