CID 3151388

510762-35-3

Structural Information

Molecular Formula
C16H16N4O4
SMILES
COCCN1C2=C(C=C(C1=N)C(=O)OC)C(=O)N3C=CC=CC3=N2
InChI
InChI=1S/C16H16N4O4/c1-23-8-7-20-13(17)10(16(22)24-2)9-11-14(20)18-12-5-3-4-6-19(12)15(11)21/h3-6,9,17H,7-8H2,1-2H3
InChIKey
MARACAPLLZDCEV-UHFFFAOYSA-N
Compound name
methyl 6-imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.11716 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.124436 174.3
[M+Na]+ 351.106378 186.0
[M-H]- 327.109884 176.9
[M+NH4]+ 346.150983 186.4
[M+K]+ 367.080318 181.3
[M+H-H2O]+ 311.114420 164.5
[M+HCOO]- 373.115361 194.5
[M+CH3COO]- 387.131011 213.1
[M+Na-2H]- 349.091826 182.0
[M]+ 328.11661142 181.1
[M]- 328.11770858 181.1
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.