CID 826349

168280-54-4

Structural Information

Molecular Formula
C16H16N4OS
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)N)NC4=CC=CC=C4
InChI
InChI=1S/C16H16N4OS/c17-20-15(21)13-11-8-4-5-9-12(11)22-14(13)19-16(20)18-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2,(H,18,19)
InChIKey
WNRRMNQOXSDVCN-UHFFFAOYSA-N
Compound name
3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

312.1045 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11178 167.1
[M+Na]+ 335.09372 180.9
[M+NH4]+ 330.13832 176.2
[M+K]+ 351.06766 172.9
[M-H]- 311.09722 172.6
[M+Na-2H]- 333.07917 174.5
[M]+ 312.10395 171.0
[M]- 312.10505 171.0
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

No patent data available for this compound.