CID 165501532

En300-705792

Structural Information

Molecular Formula
C15H20BrNO4
SMILES
CC(C)(C)OC(=O)NC(CCC(=O)O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17-12(8-9-13(18)19)10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
ZNXXTJMAKGONHF-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.05756 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.06484 176.3
[M+Na]+ 380.04678 183.6
[M-H]- 356.05028 180.4
[M+NH4]+ 375.09138 191.7
[M+K]+ 396.02072 172.9
[M+H-H2O]+ 340.05482 174.8
[M+HCOO]- 402.05576 192.5
[M+CH3COO]- 416.07141 209.0
[M+Na-2H]- 378.03223 178.5
[M]+ 357.05701 195.9
[M]- 357.05811 195.9
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.