CID 22282734

3-[4-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]propanoic acid

Structural Information

Molecular Formula
C15H21NO4
SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)CCC(=O)O
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-10-12-6-4-11(5-7-12)8-9-13(17)18/h4-7H,8-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
VCUMJMFHSOBLMG-UHFFFAOYSA-N
Compound name
3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

279.14706 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15434 166.1
[M+Na]+ 302.13628 171.0
[M-H]- 278.13978 168.0
[M+NH4]+ 297.18088 181.2
[M+K]+ 318.11022 169.3
[M+H-H2O]+ 262.14432 159.7
[M+HCOO]- 324.14526 185.9
[M+CH3COO]- 338.16091 199.5
[M+Na-2H]- 300.12173 168.7
[M]+ 279.14651 168.3
[M]- 279.14761 168.3
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

patents stripe