CID 90987

Einecs 245-905-3

Structural Information

Molecular Formula
C16H15NO5
SMILES
COC(=O)C1=C(C=C(C=C1)C(C2=CC(=CC=C2)N)O)C(=O)O
InChI
InChI=1S/C16H15NO5/c1-22-16(21)12-6-5-10(8-13(12)15(19)20)14(18)9-3-2-4-11(17)7-9/h2-8,14,18H,17H2,1H3,(H,19,20)
InChIKey
SZMFFXCNDCWPND-UHFFFAOYSA-N
Compound name
5-[(3-aminophenyl)-hydroxymethyl]-2-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

301.09503 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.102306 167.4
[M+Na]+ 324.084248 173.3
[M-H]- 300.087754 171.4
[M+NH4]+ 319.128853 180.1
[M+K]+ 340.058188 170.7
[M+H-H2O]+ 284.092290 159.9
[M+HCOO]- 346.093231 186.8
[M+CH3COO]- 360.108881 202.4
[M+Na-2H]- 322.069696 167.2
[M]+ 301.09448142 166.8
[M]- 301.09557858 166.8
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.