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]+ 313.111776 166.0
[M+Na]+ 335.093718 176.3
[M-H]- 311.097224 172.2
[M+NH4]+ 330.138323 182.0
[M+K]+ 351.067658 169.5
[M+H-H2O]+ 295.101760 158.1
[M+HCOO]- 357.102701 183.1
[M+CH3COO]- 371.118351 177.4
[M+Na-2H]- 333.079166 170.9
[M]+ 312.10395142 166.7
[M]- 312.10504858 166.7
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

No patent data available for this compound.