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]+ 254.10230 154.4
[M+Na]+ 276.08424 160.7
[M-H]- 252.08774 156.8
[M+NH4]+ 271.12884 170.4
[M+K]+ 292.05818 159.9
[M+H-H2O]+ 236.09228 147.7
[M+HCOO]- 298.09322 177.0
[M+CH3COO]- 312.10887 194.9
[M+Na-2H]- 274.06969 157.1
[M]+ 253.09447 158.0
[M]- 253.09557 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.