CID 25117631

Schembl3633228

Structural Information

Molecular Formula
C12H13NO6
SMILES
COC(=O)C1=C(C=C(C=C1)NC(=O)CCC(=O)O)O
InChI
InChI=1S/C12H13NO6/c1-19-12(18)8-3-2-7(6-9(8)14)13-10(15)4-5-11(16)17/h2-3,6,14H,4-5H2,1H3,(H,13,15)(H,16,17)
InChIKey
FSZLQNXVRIWWEH-UHFFFAOYSA-N
Compound name
4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

267.07428 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08156 156.3
[M+Na]+ 290.06350 162.1
[M-H]- 266.06700 157.3
[M+NH4]+ 285.10810 170.8
[M+K]+ 306.03744 161.0
[M+H-H2O]+ 250.07154 149.8
[M+HCOO]- 312.07248 176.7
[M+CH3COO]- 326.08813 194.4
[M+Na-2H]- 288.04895 157.3
[M]+ 267.07373 158.0
[M]- 267.07483 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

patents stripe