CID 367949

Nsc638153

Structural Information

Molecular Formula
C12H13NO4
SMILES
CN(C)C1=CC=C(C=C1)C=C(C(=O)O)C(=O)O
InChI
InChI=1S/C12H13NO4/c1-13(2)9-5-3-8(4-6-9)7-10(11(14)15)12(16)17/h3-7H,1-2H3,(H,14,15)(H,16,17)
InChIKey
SNUJAOPSQUVSPM-UHFFFAOYSA-N
Compound name
2-[[4-(dimethylamino)phenyl]methylidene]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

235.08446 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 151.1
[M+Na]+ 258.07368 156.5
[M-H]- 234.07718 153.3
[M+NH4]+ 253.11828 167.4
[M+K]+ 274.04762 155.4
[M+H-H2O]+ 218.08172 144.8
[M+HCOO]- 280.08266 171.6
[M+CH3COO]- 294.09831 192.5
[M+Na-2H]- 256.05913 151.9
[M]+ 235.08391 150.8
[M]- 235.08501 150.8
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.