CID 81436663

1528149-21-4

Structural Information

Molecular Formula
C13H15BrFNO4
SMILES
CC(C)(C)OC(=O)NC(C1=CC(=C(C=C1)Br)F)C(=O)O
InChI
InChI=1S/C13H15BrFNO4/c1-13(2,3)20-12(19)16-10(11(17)18)7-4-5-8(14)9(15)6-7/h4-6,10H,1-3H3,(H,16,19)(H,17,18)
InChIKey
ZOBKNUZQRBZEHT-UHFFFAOYSA-N
Compound name
2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.01685 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.02413 170.2
[M+Na]+ 370.00607 179.1
[M-H]- 346.00957 173.6
[M+NH4]+ 365.05067 186.1
[M+K]+ 385.98001 168.4
[M+H-H2O]+ 330.01411 168.2
[M+HCOO]- 392.01505 185.9
[M+CH3COO]- 406.03070 207.1
[M+Na-2H]- 367.99152 172.1
[M]+ 347.01630 188.3
[M]- 347.01740 188.3
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.