CID 5271919

3-amino-2-(4-chloroanilino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one

Structural Information

Molecular Formula
C16H15ClN4OS
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)N)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C16H15ClN4OS/c17-9-5-7-10(8-6-9)19-16-20-14-13(15(22)21(16)18)11-3-1-2-4-12(11)23-14/h5-8H,1-4,18H2,(H,19,20)
InChIKey
FRLKEOGBSOJPJD-UHFFFAOYSA-N
Compound name
3-amino-2-(4-chloroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.06552 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.07280 174.6
[M+Na]+ 369.05474 186.3
[M-H]- 345.05824 180.9
[M+NH4]+ 364.09934 190.4
[M+K]+ 385.02868 178.4
[M+H-H2O]+ 329.06278 167.5
[M+HCOO]- 391.06372 187.0
[M+CH3COO]- 405.07937 185.8
[M+Na-2H]- 367.04019 178.1
[M]+ 346.06497 177.8
[M]- 346.06607 177.8
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.