CID 135434134

2,4-diamino-5-(4-chlorophenyl)sulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C10H9ClN4OS
SMILES
C1=CC(=CC=C1SC2=C(N=C(NC2=O)N)N)Cl
InChI
InChI=1S/C10H9ClN4OS/c11-5-1-3-6(4-2-5)17-7-8(12)14-10(13)15-9(7)16/h1-4H,(H5,12,13,14,15,16)
InChIKey
HTPWHBIVHVHWSF-UHFFFAOYSA-N
Compound name
2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.01855 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.02583 154.7
[M+Na]+ 291.00777 165.7
[M-H]- 267.01127 157.6
[M+NH4]+ 286.05237 168.7
[M+K]+ 306.98171 157.8
[M+H-H2O]+ 251.01581 147.8
[M+HCOO]- 313.01675 167.6
[M+CH3COO]- 327.03240 166.1
[M+Na-2H]- 288.99322 157.1
[M]+ 268.01800 154.6
[M]- 268.01910 154.6
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.