CID 137939033

2-{[(tert-butoxy)carbonyl]amino}-4-tert-butylbenzoic acid

Structural Information

Molecular Formula
C16H23NO4
SMILES
CC(C)(C)C1=CC(=C(C=C1)C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C16H23NO4/c1-15(2,3)10-7-8-11(13(18)19)12(9-10)17-14(20)21-16(4,5)6/h7-9H,1-6H3,(H,17,20)(H,18,19)
InChIKey
QSUPZWMDVVYEPS-UHFFFAOYSA-N
Compound name
4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.16272 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.169996 168.3
[M+Na]+ 316.151938 174.2
[M-H]- 292.155444 170.8
[M+NH4]+ 311.196543 183.4
[M+K]+ 332.125878 173.0
[M+H-H2O]+ 276.159980 162.9
[M+HCOO]- 338.160921 186.3
[M+CH3COO]- 352.176571 203.6
[M+Na-2H]- 314.137386 171.1
[M]+ 293.16217142 170.8
[M]- 293.16326858 170.8
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.