CID 3062918

Benzonitrile, 2-(6-methyl-2-(1-piperazinyl)thieno(2,3-d)pyrimidin-4-yl)-, monohydrochloride

Structural Information

Molecular Formula
C18H17N5S
SMILES
CC1=CC2=C(N=C(N=C2S1)N3CCNCC3)C4=CC=CC=C4C#N
InChI
InChI=1S/C18H17N5S/c1-12-10-15-16(14-5-3-2-4-13(14)11-19)21-18(22-17(15)24-12)23-8-6-20-7-9-23/h2-5,10,20H,6-9H2,1H3
InChIKey
UURUUHYFPCRBID-UHFFFAOYSA-N
Compound name
2-(6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

335.12045 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12773 179.7
[M+Na]+ 358.10967 191.2
[M-H]- 334.11317 181.8
[M+NH4]+ 353.15427 189.1
[M+K]+ 374.08361 181.3
[M+H-H2O]+ 318.11771 163.1
[M+HCOO]- 380.11865 187.1
[M+CH3COO]- 394.13430 187.2
[M+Na-2H]- 356.09512 179.4
[M]+ 335.11990 173.1
[M]- 335.12100 173.1
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

patents stripe