CID 3053655

Brn 0586441

Structural Information

Molecular Formula
C22H25N3OS
SMILES
C1CCC2=C(C1)C3=C(N=C(N=C3S2)C4=CC=CC=C4)OCCN5CCCC5
InChI
InChI=1S/C22H25N3OS/c1-2-8-16(9-3-1)20-23-21(26-15-14-25-12-6-7-13-25)19-17-10-4-5-11-18(17)27-22(19)24-20/h1-3,8-9H,4-7,10-15H2
InChIKey
HXNDMEKWYPSCCP-UHFFFAOYSA-N
Compound name
2-phenyl-4-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.17184 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.17912 188.8
[M+Na]+ 402.16106 196.5
[M-H]- 378.16456 196.2
[M+NH4]+ 397.20566 202.7
[M+K]+ 418.13500 190.0
[M+H-H2O]+ 362.16910 179.6
[M+HCOO]- 424.17004 200.7
[M+CH3COO]- 438.18569 198.0
[M+Na-2H]- 400.14651 187.0
[M]+ 379.17129 190.0
[M]- 379.17239 190.0
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.