CID 9588422

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

Structural Information

Molecular Formula
C19H15BrN4OS
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)/N=C/C4=CC=CC=C4Br)C
InChI
InChI=1S/C19H15BrN4OS/c1-10-8-11(2)22-18-15(10)16-17(26-18)19(25)24(12(3)23-16)21-9-13-6-4-5-7-14(13)20/h4-9H,1-3H3/b21-9+
InChIKey
YJJFEKPWTHRUHZ-ZVBGSRNCSA-N
Compound name
5-[(E)-(2-bromophenyl)methylideneamino]-4,11,13-trimethyl-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

426.01498 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.022256 183.7
[M+Na]+ 449.004198 200.9
[M-H]- 425.007704 194.1
[M+NH4]+ 444.048803 199.9
[M+K]+ 464.978138 186.6
[M+H-H2O]+ 409.012240 182.1
[M+HCOO]- 471.013181 200.3
[M+CH3COO]- 485.028831 197.7
[M+Na-2H]- 446.989646 188.3
[M]+ 426.01443142 210.1
[M]- 426.01552858 210.1
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.