CID 108403499

En300-1071080

Structural Information

Molecular Formula
C15H20BrNO5
SMILES
CC(C)(C)OC(=O)N(C)C(C1=C(C=CC(=C1)OC)Br)C(=O)O
InChI
InChI=1S/C15H20BrNO5/c1-15(2,3)22-14(20)17(4)12(13(18)19)10-8-9(21-5)6-7-11(10)16/h6-8,12H,1-5H3,(H,18,19)
InChIKey
MDMXNDKDZUMVMX-UHFFFAOYSA-N
Compound name
2-(2-bromo-5-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.0525 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.05978 176.2
[M+Na]+ 396.04172 184.3
[M-H]- 372.04522 182.0
[M+NH4]+ 391.08632 191.7
[M+K]+ 412.01566 175.7
[M+H-H2O]+ 356.04976 174.6
[M+HCOO]- 418.05070 193.0
[M+CH3COO]- 432.06635 215.3
[M+Na-2H]- 394.02717 177.4
[M]+ 373.05195 198.6
[M]- 373.05305 198.6
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.