CID 66653036

1187930-10-4

Structural Information

Molecular Formula
C14H19NO4
SMILES
C[C@@H](C1=CC(=CC=C1)C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C14H19NO4/c1-9(15-13(18)19-14(2,3)4)10-6-5-7-11(8-10)12(16)17/h5-9H,1-4H3,(H,15,18)(H,16,17)/t9-/m0/s1
InChIKey
JWYITCUSPYOBSX-VIFPVBQESA-N
Compound name
3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

265.1314 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.138676 161.0
[M+Na]+ 288.120618 166.1
[M-H]- 264.124124 163.2
[M+NH4]+ 283.165223 176.6
[M+K]+ 304.094558 165.2
[M+H-H2O]+ 248.128660 155.0
[M+HCOO]- 310.129601 180.2
[M+CH3COO]- 324.145251 197.4
[M+Na-2H]- 286.106066 163.0
[M]+ 265.13085142 162.2
[M]- 265.13194858 162.2
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