CID 706441

497248-74-5

Structural Information

Molecular Formula
C17H18N4O3
SMILES
CCCN1C2=C(C=C(C1=N)C(=O)OC)C(=O)N3C=CC=C(C3=N2)C
InChI
InChI=1S/C17H18N4O3/c1-4-7-20-13(18)11(17(23)24-3)9-12-15(20)19-14-10(2)6-5-8-21(14)16(12)22/h5-6,8-9,18H,4,7H2,1-3H3
InChIKey
ZPZKNDWZYFBXFN-UHFFFAOYSA-N
Compound name
methyl 6-imino-11-methyl-2-oxo-7-propyl-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

326.13788 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14516 175.9
[M+Na]+ 349.12710 191.7
[M+NH4]+ 344.17170 181.7
[M+K]+ 365.10104 184.7
[M-H]- 325.13060 177.3
[M+Na-2H]- 347.11255 181.1
[M]+ 326.13733 178.5
[M]- 326.13843 178.5
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.