CID 510700

4-[3-(tert-butoxycarbonylamino)phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C15H17NO6
SMILES
CC(C)(C)OC(=O)NC1=CC=CC(=C1)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C15H17NO6/c1-15(2,3)22-14(21)16-10-6-4-5-9(7-10)11(17)8-12(18)13(19)20/h4-7H,8H2,1-3H3,(H,16,21)(H,19,20)
InChIKey
BMKQJMFGPBAGAB-UHFFFAOYSA-N
Compound name
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.1056 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.11288 167.2
[M+Na]+ 330.09482 171.8
[M-H]- 306.09832 169.2
[M+NH4]+ 325.13942 180.5
[M+K]+ 346.06876 171.4
[M+H-H2O]+ 290.10286 160.8
[M+HCOO]- 352.10380 185.8
[M+CH3COO]- 366.11945 204.1
[M+Na-2H]- 328.08027 168.0
[M]+ 307.10505 169.6
[M]- 307.10615 169.6
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.