CID 103667

52656-24-3

Structural Information

Molecular Formula
C17H17NO5
SMILES
COC(=O)C1=C(C=C(C=C1)C(C2=CC(=CC=C2)N)O)C(=O)OC
InChI
InChI=1S/C17H17NO5/c1-22-16(20)13-7-6-11(9-14(13)17(21)23-2)15(19)10-4-3-5-12(18)8-10/h3-9,15,19H,18H2,1-2H3
InChIKey
UBZGJSFNOQCQJF-UHFFFAOYSA-N
Compound name
dimethyl 4-[(3-aminophenyl)-hydroxymethyl]benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1107 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11798 171.9
[M+Na]+ 338.09992 177.9
[M-H]- 314.10342 177.2
[M+NH4]+ 333.14452 184.9
[M+K]+ 354.07386 175.9
[M+H-H2O]+ 298.10796 164.0
[M+HCOO]- 360.10890 192.5
[M+CH3COO]- 374.12455 206.9
[M+Na-2H]- 336.08537 171.6
[M]+ 315.11015 173.4
[M]- 315.11125 173.4
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

No patent data available for this compound.