CID 504918

4-[3-cyano-n-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C22H16N2O4
SMILES
C1=CC=C2C=C(C=CC2=C1)CN(C3=CC=CC(=C3)C#N)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C22H16N2O4/c23-13-15-4-3-7-19(11-15)24(21(26)12-20(25)22(27)28)14-16-8-9-17-5-1-2-6-18(17)10-16/h1-11H,12,14H2,(H,27,28)
InChIKey
FCIZAYPTKBIYKH-UHFFFAOYSA-N
Compound name
4-[3-cyano-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.111 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.11828 196.6
[M+Na]+ 395.10022 203.8
[M-H]- 371.10372 201.5
[M+NH4]+ 390.14482 206.6
[M+K]+ 411.07416 197.5
[M+H-H2O]+ 355.10826 181.2
[M+HCOO]- 417.10920 212.4
[M+CH3COO]- 431.12485 229.0
[M+Na-2H]- 393.08567 196.6
[M]+ 372.11045 192.2
[M]- 372.11155 192.2
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.