CID 139211258

2138531-08-3

Structural Information

Molecular Formula
C14H18BrNO4
SMILES
CC(C)(C)OC(=O)N(CC1=CC(=CC=C1)Br)CC(=O)O
InChI
InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16(9-12(17)18)8-10-5-4-6-11(15)7-10/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKey
XFGYZRUUXFPAIC-UHFFFAOYSA-N
Compound name
2-[(3-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.04193 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.04921 170.9
[M+Na]+ 366.03115 179.1
[M-H]- 342.03465 176.6
[M+NH4]+ 361.07575 187.6
[M+K]+ 382.00509 169.5
[M+H-H2O]+ 326.03919 169.5
[M+HCOO]- 388.04013 188.9
[M+CH3COO]- 402.05578 208.5
[M+Na-2H]- 364.01660 174.2
[M]+ 343.04138 192.0
[M]- 343.04248 192.0
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.