CID 470529

Chembl125295

Structural Information

Molecular Formula
C11H9ClIN3S
SMILES
C1=CC(=CC(=C1)I)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C11H9ClIN3S/c12-9-5-10(14)16-11(15-9)17-6-7-2-1-3-8(13)4-7/h1-5H,6H2,(H2,14,15,16)
InChIKey
VBECYBPCLCAMRD-UHFFFAOYSA-N
Compound name
6-chloro-2-[(3-iodophenyl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

376.92505 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.93233 162.0
[M+Na]+ 399.91427 165.3
[M-H]- 375.91777 158.8
[M+NH4]+ 394.95887 172.2
[M+K]+ 415.88821 164.4
[M+H-H2O]+ 359.92231 150.8
[M+HCOO]- 421.92325 170.5
[M+CH3COO]- 435.93890 169.4
[M+Na-2H]- 397.89972 153.5
[M]+ 376.92450 161.8
[M]- 376.92560 161.8
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.