CID 46737332

Boc-3-aminobenzene-1,2-dicarboxylic acid

Structural Information

Molecular Formula
C13H15NO6
SMILES
CC(C)(C)OC(=O)NC1=CC=CC(=C1C(=O)O)C(=O)O
InChI
InChI=1S/C13H15NO6/c1-13(2,3)20-12(19)14-8-6-4-5-7(10(15)16)9(8)11(17)18/h4-6H,1-3H3,(H,14,19)(H,15,16)(H,17,18)
InChIKey
PZTGKHDIUBIWHZ-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxycarbonylamino]phthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.08994 Da
Monoisotopic Mass

2.1
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

No literature data available for this compound.

Patent stripe

patents stripe