CID 2100018

744270-00-6

Structural Information

Molecular Formula
C18H19N3S
SMILES
C1CN(CCC1CC2=CC=CC=C2)C3=C4C=CSC4=NC=N3
InChI
InChI=1S/C18H19N3S/c1-2-4-14(5-3-1)12-15-6-9-21(10-7-15)17-16-8-11-22-18(16)20-13-19-17/h1-5,8,11,13,15H,6-7,9-10,12H2
InChIKey
AJQCKNBBHOVJGO-UHFFFAOYSA-N
Compound name
4-(4-benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

5
Patents

309.12997 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13725 170.3
[M+Na]+ 332.11919 178.9
[M-H]- 308.12269 176.8
[M+NH4]+ 327.16379 184.2
[M+K]+ 348.09313 172.0
[M+H-H2O]+ 292.12723 160.5
[M+HCOO]- 354.12817 184.0
[M+CH3COO]- 368.14382 180.7
[M+Na-2H]- 330.10464 172.4
[M]+ 309.12942 169.7
[M]- 309.13052 169.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe