CID 1077411

510761-44-1

Structural Information

Molecular Formula
C19H15N5O3
SMILES
COC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CC4=CN=CC=C4
InChI
InChI=1S/C19H15N5O3/c1-27-19(26)13-9-14-17(22-15-6-2-3-8-23(15)18(14)25)24(16(13)20)11-12-5-4-7-21-10-12/h2-10,20H,11H2,1H3
InChIKey
MCVRPCMOTQNFQJ-UHFFFAOYSA-N
Compound name
methyl 6-imino-2-oxo-7-(pyridin-3-ylmethyl)-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

3
References

0
Patents

361.1175 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.12478 186.0
[M+Na]+ 384.10672 197.6
[M-H]- 360.11022 190.3
[M+NH4]+ 379.15132 194.6
[M+K]+ 400.08066 190.5
[M+H-H2O]+ 344.11476 174.0
[M+HCOO]- 406.11570 204.5
[M+CH3COO]- 420.13135 195.9
[M+Na-2H]- 382.09217 194.4
[M]+ 361.11695 189.9
[M]- 361.11805 189.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.