CID 24844997

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

Structural Information

Molecular Formula
C19H16N4O3S
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)C4=C(C=C(C=C4)[N+](=O)[O-])C)C
InChI
InChI=1S/C19H16N4O3S/c1-9-8-13(23(25)26)5-6-14(9)22-12(4)21-16-15-10(2)7-11(3)20-18(15)27-17(16)19(22)24/h5-8H,1-4H3
InChIKey
DGGKHLHAIRRSOX-UHFFFAOYSA-N
Compound name
4,11,13-trimethyl-5-(2-methyl-4-nitrophenyl)-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

380.0943 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.10158 189.4
[M+Na]+ 403.08352 201.8
[M-H]- 379.08702 196.3
[M+NH4]+ 398.12812 201.5
[M+K]+ 419.05746 190.9
[M+H-H2O]+ 363.09156 185.0
[M+HCOO]- 425.09250 205.5
[M+CH3COO]- 439.10815 216.0
[M+Na-2H]- 401.06897 193.1
[M]+ 380.09375 195.3
[M]- 380.09485 195.3
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.