CID 492710

6-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine

Structural Information

Molecular Formula
C11H9ClN4O2S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C11H9ClN4O2S/c12-9-5-10(13)15-11(14-9)19-6-7-2-1-3-8(4-7)16(17)18/h1-5H,6H2,(H2,13,14,15)
InChIKey
ASXYCNFLYLWXDB-UHFFFAOYSA-N
Compound name
6-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

296.0135 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.02078 159.1
[M+Na]+ 319.00272 167.4
[M-H]- 295.00622 163.1
[M+NH4]+ 314.04732 171.7
[M+K]+ 334.97666 157.1
[M+H-H2O]+ 279.01076 155.8
[M+HCOO]- 341.01170 173.4
[M+CH3COO]- 355.02735 194.8
[M+Na-2H]- 316.98817 164.4
[M]+ 296.01295 159.8
[M]- 296.01405 159.8
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

patents stripe