CID 459246

Methyl 6-(4-hydroxyanilino)-6-oxohexanoate

Structural Information

Molecular Formula
C13H17NO4
SMILES
COC(=O)CCCCC(=O)NC1=CC=C(C=C1)O
InChI
InChI=1S/C13H17NO4/c1-18-13(17)5-3-2-4-12(16)14-10-6-8-11(15)9-7-10/h6-9,15H,2-5H2,1H3,(H,14,16)
InChIKey
QYYVGUHQHRXRNA-UHFFFAOYSA-N
Compound name
methyl 6-(4-hydroxyanilino)-6-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

251.11575 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 157.3
[M+Na]+ 274.104968 162.5
[M-H]- 250.108474 159.2
[M+NH4]+ 269.149573 173.3
[M+K]+ 290.078908 160.7
[M+H-H2O]+ 234.113010 150.5
[M+HCOO]- 296.113951 179.4
[M+CH3COO]- 310.129601 193.8
[M+Na-2H]- 272.090416 160.0
[M]+ 251.11520142 159.3
[M]- 251.11629858 159.3
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