CID 3071846

Brn 5446797

Structural Information

Molecular Formula
C16H14N4S
SMILES
C1CC2=C(C3=C(N2C1)C(=NC=N3)C4=CC=CC=C4)C(=S)N
InChI
InChI=1S/C16H14N4S/c17-16(21)12-11-7-4-8-20(11)15-13(18-9-19-14(12)15)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,17,21)
InChIKey
YGPUDJAMABVHDH-UHFFFAOYSA-N
Compound name
1-phenyl-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.0939 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10118 164.4
[M+Na]+ 317.08312 178.0
[M+NH4]+ 312.12772 173.5
[M+K]+ 333.05706 172.2
[M-H]- 293.08662 168.5
[M+Na-2H]- 315.06857 170.9
[M]+ 294.09335 167.9
[M]- 294.09445 167.9
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.