CID 2760964

3-{3-[(tert-butoxycarbonyl)amino]phenyl}propanoic acid

Structural Information

Molecular Formula
C14H19NO4
SMILES
CC(C)(C)OC(=O)NC1=CC=CC(=C1)CCC(=O)O
InChI
InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11-6-4-5-10(9-11)7-8-12(16)17/h4-6,9H,7-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
JZVULXRCJQKJOJ-UHFFFAOYSA-N
Compound name
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

265.1314 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13868 161.5
[M+Na]+ 288.12062 166.8
[M-H]- 264.12412 163.6
[M+NH4]+ 283.16522 177.1
[M+K]+ 304.09456 165.3
[M+H-H2O]+ 248.12866 155.3
[M+HCOO]- 310.12960 181.7
[M+CH3COO]- 324.14525 196.5
[M+Na-2H]- 286.10607 164.6
[M]+ 265.13085 163.3
[M]- 265.13195 163.3
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