CID 3280686

5-amino-6-chloro-3,4-dihydropyrimidine-4-thione

Structural Information

Molecular Formula
C4H4ClN3S
SMILES
C1=NC(=S)C(=C(N1)Cl)N
InChI
InChI=1S/C4H4ClN3S/c5-3-2(6)4(9)8-1-7-3/h1H,6H2,(H,7,8,9)
InChIKey
VEHPZWYCFFRGFK-UHFFFAOYSA-N
Compound name
5-amino-6-chloro-1H-pyrimidine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

160.98145 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.98873 125.9
[M+Na]+ 183.97067 137.2
[M-H]- 159.97417 126.0
[M+NH4]+ 179.01527 144.7
[M+K]+ 199.94461 131.3
[M+H-H2O]+ 143.97871 120.8
[M+HCOO]- 205.97965 138.5
[M+CH3COO]- 219.99530 172.3
[M+Na-2H]- 181.95612 130.1
[M]+ 160.98090 125.1
[M]- 160.98200 125.1
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

patents stripe