CID 3703413

618074-92-3

Structural Information

Molecular Formula
C17H18N4O4
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOC)C(=O)OC
InChI
InChI=1S/C17H18N4O4/c1-10-5-4-6-21-14(10)19-15-12(16(21)22)9-11(17(23)25-3)13(18)20(15)7-8-24-2/h4-6,9,18H,7-8H2,1-3H3
InChIKey
SYXJDSBSZUVCGM-UHFFFAOYSA-N
Compound name
methyl 6-imino-7-(2-methoxyethyl)-11-methyl-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

342.1328 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.14008 179.6
[M+Na]+ 365.12202 191.7
[M-H]- 341.12552 182.4
[M+NH4]+ 360.16662 191.4
[M+K]+ 381.09596 186.9
[M+H-H2O]+ 325.13006 169.8
[M+HCOO]- 387.13100 199.3
[M+CH3COO]- 401.14665 217.3
[M+Na-2H]- 363.10747 185.9
[M]+ 342.13225 187.1
[M]- 342.13335 187.1
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.