CID 108396763

2-(4-bromo-3-chlorophenyl)-2-{[(tert-butoxy)carbonyl]amino}acetic acid

Structural Information

Molecular Formula
C13H15BrClNO4
SMILES
CC(C)(C)OC(=O)NC(C1=CC(=C(C=C1)Br)Cl)C(=O)O
InChI
InChI=1S/C13H15BrClNO4/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
VJRMIHBZCRZNBC-UHFFFAOYSA-N
Compound name
2-(4-bromo-3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.9873 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.99458 170.3
[M+Na]+ 385.97652 180.3
[M-H]- 361.98002 175.3
[M+NH4]+ 381.02112 186.8
[M+K]+ 401.95046 168.1
[M+H-H2O]+ 345.98456 170.4
[M+HCOO]- 407.98550 183.0
[M+CH3COO]- 422.00115 208.0
[M+Na-2H]- 383.96197 172.9
[M]+ 362.98675 191.7
[M]- 362.98785 191.7
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.