CID 15545968

178446-63-4

Structural Information

Molecular Formula
C13H15NO6
SMILES
CC(C)(C)OC(=O)NC1=CC(=CC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C13H15NO6/c1-13(2,3)20-12(19)14-9-5-7(10(15)16)4-8(6-9)11(17)18/h4-6H,1-3H3,(H,14,19)(H,15,16)(H,17,18)
InChIKey
SRUMAAHZHIHIQB-UHFFFAOYSA-N
Compound name
5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

281.08994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.09722 159.9
[M+Na]+ 304.07916 165.7
[M-H]- 280.08266 161.1
[M+NH4]+ 299.12376 174.0
[M+K]+ 320.05310 165.1
[M+H-H2O]+ 264.08720 154.1
[M+HCOO]- 326.08814 178.4
[M+CH3COO]- 340.10379 197.1
[M+Na-2H]- 302.06461 161.6
[M]+ 281.08939 161.4
[M]- 281.09049 161.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe