CID 499257

Nsc667442

Structural Information

Molecular Formula
C13H17N3O3
SMILES
CN(C)C1=CC=C(C=C1)C=NC(CC(=O)N)C(=O)O
InChI
InChI=1S/C13H17N3O3/c1-16(2)10-5-3-9(4-6-10)8-15-11(13(18)19)7-12(14)17/h3-6,8,11H,7H2,1-2H3,(H2,14,17)(H,18,19)
InChIKey
DXJDMGQXSVSHFA-UHFFFAOYSA-N
Compound name
4-amino-2-[[4-(dimethylamino)phenyl]methylideneamino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.12698 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.13426 161.4
[M+Na]+ 286.11620 165.4
[M-H]- 262.11970 165.6
[M+NH4]+ 281.16080 177.0
[M+K]+ 302.09014 165.1
[M+H-H2O]+ 246.12424 153.5
[M+HCOO]- 308.12518 185.7
[M+CH3COO]- 322.14083 208.1
[M+Na-2H]- 284.10165 162.1
[M]+ 263.12643 161.2
[M]- 263.12753 161.2
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.