CID 744590

36847-98-0

Structural Information

Molecular Formula
C14H12N2O6
SMILES
C1=CC(=CC(=C1)NC(=O)/C=C/C(=O)O)NC(=O)/C=C/C(=O)O
InChI
InChI=1S/C14H12N2O6/c17-11(4-6-13(19)20)15-9-2-1-3-10(8-9)16-12(18)5-7-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b6-4+,7-5+
InChIKey
SKDIMRRKRVTENP-YDFGWWAZSA-N
Compound name
(E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

72
Patents

304.06955 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.076826 166.4
[M+Na]+ 327.058768 170.2
[M-H]- 303.062274 166.8
[M+NH4]+ 322.103373 178.4
[M+K]+ 343.032708 167.5
[M+H-H2O]+ 287.066810 159.1
[M+HCOO]- 349.067751 186.7
[M+CH3COO]- 363.083401 201.9
[M+Na-2H]- 325.044216 166.2
[M]+ 304.06900142 164.6
[M]- 304.07009858 164.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe