CID 3062914

Thieno(2,3-d)pyrimidine, 4-(2-bromophenyl)-6-methyl-2-(1-piperazinyl)-, monohydrochloride

Structural Information

Molecular Formula
C17H17BrN4S
SMILES
CC1=CC2=C(N=C(N=C2S1)N3CCNCC3)C4=CC=CC=C4Br
InChI
InChI=1S/C17H17BrN4S/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22/h2-5,10,19H,6-9H2,1H3
InChIKey
ATXVOBUCRXCIQY-UHFFFAOYSA-N
Compound name
4-(2-bromophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

388.03574 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.04302 173.0
[M+Na]+ 411.02496 186.0
[M-H]- 387.02846 180.4
[M+NH4]+ 406.06956 186.7
[M+K]+ 426.99890 171.7
[M+H-H2O]+ 371.03300 171.7
[M+HCOO]- 433.03394 182.9
[M+CH3COO]- 447.04959 184.9
[M+Na-2H]- 409.01041 175.9
[M]+ 388.03519 190.7
[M]- 388.03629 190.7
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

patents stripe