CID 9588982

5r4mcy8y46

Structural Information

Molecular Formula
C13H13ClN4O2
SMILES
CCOC(=O)/C(=C(\NC1=CC=C(C=C1)Cl)/N=C/N)/C#N
InChI
InChI=1S/C13H13ClN4O2/c1-2-20-13(19)11(7-15)12(17-8-16)18-10-5-3-9(14)4-6-10/h3-6,8,18H,2H2,1H3,(H2,16,17)/b12-11-
InChIKey
BEJNNDMIBWPYFC-QXMHVHEDSA-N
Compound name
ethyl (E)-3-[(E)-aminomethylideneamino]-3-(4-chloroanilino)-2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0727 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.07998 173.2
[M+Na]+ 315.06192 180.4
[M-H]- 291.06542 176.4
[M+NH4]+ 310.10652 186.9
[M+K]+ 331.03586 176.5
[M+H-H2O]+ 275.06996 159.9
[M+HCOO]- 337.07090 190.2
[M+CH3COO]- 351.08655 218.0
[M+Na-2H]- 313.04737 173.7
[M]+ 292.07215 168.7
[M]- 292.07325 168.7
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.