CID 586828

4-(2,5-dimethoxyanilino)-4-oxobutanoic acid

Structural Information

Molecular Formula
C12H15NO5
SMILES
COC1=CC(=C(C=C1)OC)NC(=O)CCC(=O)O
InChI
InChI=1S/C12H15NO5/c1-17-8-3-4-10(18-2)9(7-8)13-11(14)5-6-12(15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
XQQBLMMDNXWGEB-UHFFFAOYSA-N
Compound name
4-(2,5-dimethoxyanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.09502 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.102296 154.4
[M+Na]+ 276.084238 160.7
[M-H]- 252.087744 156.8
[M+NH4]+ 271.128843 170.4
[M+K]+ 292.058178 159.9
[M+H-H2O]+ 236.092280 147.7
[M+HCOO]- 298.093221 177.0
[M+CH3COO]- 312.108871 194.9
[M+Na-2H]- 274.069686 157.1
[M]+ 253.09447142 158.0
[M]- 253.09556858 158.0
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.