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 166.0
[M+Na]+ 335.09372 176.3
[M-H]- 311.09722 172.2
[M+NH4]+ 330.13832 182.0
[M+K]+ 351.06766 169.5
[M+H-H2O]+ 295.10176 158.1
[M+HCOO]- 357.10270 183.1
[M+CH3COO]- 371.11835 177.4
[M+Na-2H]- 333.07917 170.9
[M]+ 312.10395 166.7
[M]- 312.10505 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.