CID 5746483

Brn 4583495

Structural Information

Molecular Formula
C14H15N5O5
SMILES
CCOC(=O)C(C#N)C1=NC(=N/C(=C(\C#N)/C(=O)OCC)/N1)OC
InChI
InChI=1S/C14H15N5O5/c1-4-23-12(20)8(6-15)10-17-11(19-14(18-10)22-3)9(7-16)13(21)24-5-2/h8H,4-5H2,1-3H3,(H,17,18,19)/b11-9+
InChIKey
MZDKUBRXPHUTES-PKNBQFBNSA-N
Compound name
ethyl 2-cyano-2-[(6E)-6-(1-cyano-2-ethoxy-2-oxoethylidene)-4-methoxy-1H-1,3,5-triazin-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.10733 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11461 170.9
[M+Na]+ 356.09655 176.6
[M-H]- 332.10005 169.0
[M+NH4]+ 351.14115 175.8
[M+K]+ 372.07049 176.2
[M+H-H2O]+ 316.10459 152.9
[M+HCOO]- 378.10553 176.5
[M+CH3COO]- 392.12118 230.0
[M+Na-2H]- 354.08200 168.6
[M]+ 333.10678 163.6
[M]- 333.10788 163.6
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.