CID 165675121

1823816-67-6

Structural Information

Molecular Formula
C17H22BrNO4
SMILES
CC(C)(C)OC(=O)N1CCC(C1)(CC(=O)O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C17H22BrNO4/c1-16(2,3)23-15(22)19-9-8-17(11-19,10-14(20)21)12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3,(H,20,21)
InChIKey
NXKNNHMLIPMREJ-UHFFFAOYSA-N
Compound name
2-[3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.0732 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08048 183.0
[M+Na]+ 406.06242 191.6
[M-H]- 382.06592 189.3
[M+NH4]+ 401.10702 200.2
[M+K]+ 422.03636 181.2
[M+H-H2O]+ 366.07046 183.1
[M+HCOO]- 428.07140 197.0
[M+CH3COO]- 442.08705 208.8
[M+Na-2H]- 404.04787 184.5
[M]+ 383.07265 201.9
[M]- 383.07375 201.9
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.