CID 447955

4-(2,5-dichloro-thiophen-3-yl)-pyrimidin-2-ylamine

Structural Information

Molecular Formula
C8H5Cl2N3S
SMILES
C1=CN=C(N=C1C2=C(SC(=C2)Cl)Cl)N
InChI
InChI=1S/C8H5Cl2N3S/c9-6-3-4(7(10)14-6)5-1-2-12-8(11)13-5/h1-3H,(H2,11,12,13)
InChIKey
PAPYICJQRHSQGK-UHFFFAOYSA-N
Compound name
4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

244.95813 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.96541 147.1
[M+Na]+ 267.94735 159.5
[M-H]- 243.95085 151.4
[M+NH4]+ 262.99195 165.5
[M+K]+ 283.92129 153.0
[M+H-H2O]+ 227.95539 141.1
[M+HCOO]- 289.95633 157.0
[M+CH3COO]- 303.97198 160.1
[M+Na-2H]- 265.93280 148.3
[M]+ 244.95758 150.3
[M]- 244.95868 150.3
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