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]+ 243.087646 165.8
[M+Na]+ 265.069588 173.9
[M-H]- 241.073094 170.2
[M+NH4]+ 260.114193 177.2
[M+K]+ 281.043528 172.1
[M+H-H2O]+ 225.077630 149.2
[M+HCOO]- 287.078571 180.4
[M+CH3COO]- 301.094221 227.4
[M+Na-2H]- 263.055036 167.0
[M]+ 242.07982142 159.4
[M]- 242.08091858 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