CID 19491

P-((dicyanomethyl)azo)benzoic acid ethyl ester

Structural Information

Molecular Formula
C12H10N4O2
SMILES
CCOC(=O)C1=CC=C(C=C1)N=NC(C#N)C#N
InChI
InChI=1S/C12H10N4O2/c1-2-18-12(17)9-3-5-10(6-4-9)15-16-11(7-13)8-14/h3-6,11H,2H2,1H3
InChIKey
BFPXLOFMOHHXNB-UHFFFAOYSA-N
Compound name
ethyl 4-(dicyanomethyldiazenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

242.08037 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.08765 165.8
[M+Na]+ 265.06959 173.9
[M-H]- 241.07309 170.2
[M+NH4]+ 260.11419 177.2
[M+K]+ 281.04353 172.1
[M+H-H2O]+ 225.07763 149.2
[M+HCOO]- 287.07857 180.4
[M+CH3COO]- 301.09422 227.4
[M+Na-2H]- 263.05504 167.0
[M]+ 242.07982 159.4
[M]- 242.08092 159.4
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

patents stripe