CID 492737

Schembl6638402

Structural Information

Molecular Formula
C9H10ClN5S
SMILES
CN1C=CN=C1CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C9H10ClN5S/c1-15-3-2-12-8(15)5-16-9-13-6(10)4-7(11)14-9/h2-4H,5H2,1H3,(H2,11,13,14)
InChIKey
LCFCCAMYYNWQBR-UHFFFAOYSA-N
Compound name
6-chloro-2-[(1-methylimidazol-2-yl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

255.03455 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.04183 152.8
[M+Na]+ 278.02377 164.8
[M-H]- 254.02727 155.0
[M+NH4]+ 273.06837 167.8
[M+K]+ 293.99771 158.7
[M+H-H2O]+ 238.03181 144.6
[M+HCOO]- 300.03275 165.0
[M+CH3COO]- 314.04840 164.8
[M+Na-2H]- 276.00922 154.2
[M]+ 255.03400 156.3
[M]- 255.03510 156.3
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

patents stripe