CID 9588417

Pyrido(3',2':4,5)thieno(3,2-d)pyrimidin-4(3h)-one, 3-(((4-nitrophenyl)methylene)amino)-2,7,9-trimethyl-

Structural Information

Molecular Formula
C19H15N5O3S
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)/N=C/C4=CC=C(C=C4)[N+](=O)[O-])C
InChI
InChI=1S/C19H15N5O3S/c1-10-8-11(2)21-18-15(10)16-17(28-18)19(25)23(12(3)22-16)20-9-13-4-6-14(7-5-13)24(26)27/h4-9H,1-3H3/b20-9+
InChIKey
BJGHQIBXQDBJOU-AWQFTUOYSA-N
Compound name
4,11,13-trimethyl-5-[(E)-(4-nitrophenyl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.08957 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.096846 191.7
[M+Na]+ 416.078788 203.1
[M-H]- 392.082294 199.5
[M+NH4]+ 411.123393 203.3
[M+K]+ 432.052728 192.2
[M+H-H2O]+ 376.086830 186.5
[M+HCOO]- 438.087771 210.5
[M+CH3COO]- 452.103421 220.6
[M+Na-2H]- 414.064236 197.5
[M]+ 393.08902142 197.4
[M]- 393.09011858 197.4
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.