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

15
Patents

388.03574 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.043016 173.0
[M+Na]+ 411.024958 186.0
[M-H]- 387.028464 180.4
[M+NH4]+ 406.069563 186.7
[M+K]+ 426.998898 171.7
[M+H-H2O]+ 371.033000 171.7
[M+HCOO]- 433.033941 182.9
[M+CH3COO]- 447.049591 184.9
[M+Na-2H]- 409.010406 175.9
[M]+ 388.03519142 190.7
[M]- 388.03628858 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