CID 13302400

Brn 5637784

Structural Information

Molecular Formula
C18H18N4O3
SMILES
CCOC(=O)C1=CN=C2C(=C\3C(=CN2C1=O)CC/C3=C\N(C)C)C#N
InChI
InChI=1S/C18H18N4O3/c1-4-25-18(24)14-8-20-16-13(7-19)15-11(9-21(2)3)5-6-12(15)10-22(16)17(14)23/h8-10H,4-6H2,1-3H3/b11-9+
InChIKey
STRBVHFXWCRNRF-PKNBQFBNSA-N
Compound name
ethyl (6E)-8-cyano-6-(dimethylaminomethylidene)-13-oxo-1,10-diazatricyclo[7.4.0.03,7]trideca-2,7,9,11-tetraene-12-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.13788 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14516 180.9
[M+Na]+ 361.12710 191.8
[M+NH4]+ 356.17170 183.5
[M+K]+ 377.10104 184.3
[M-H]- 337.13060 174.3
[M+Na-2H]- 359.11255 180.5
[M]+ 338.13733 179.5
[M]- 338.13843 179.5
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.