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

8
Patents

265.1314 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13868 161.0
[M+Na]+ 288.12062 166.1
[M-H]- 264.12412 163.2
[M+NH4]+ 283.16522 176.6
[M+K]+ 304.09456 165.2
[M+H-H2O]+ 248.12866 155.0
[M+HCOO]- 310.12960 180.2
[M+CH3COO]- 324.14525 197.4
[M+Na-2H]- 286.10607 163.0
[M]+ 265.13085 162.2
[M]- 265.13195 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