CID 492730

2-[(4-amino-6-chloro-pyrimidin-2-yl)methylsulfanyl]-5-bromo-6-chloro-pyrimidin-4-amine

Structural Information

Molecular Formula
C9H7BrCl2N6S
SMILES
C1=C(N=C(N=C1Cl)CSC2=NC(=C(C(=N2)Cl)Br)N)N
InChI
InChI=1S/C9H7BrCl2N6S/c10-6-7(12)17-9(18-8(6)14)19-2-5-15-3(11)1-4(13)16-5/h1H,2H2,(H2,13,15,16)(H2,14,17,18)
InChIKey
STAIVYHLAHFZPA-UHFFFAOYSA-N
Compound name
2-[(4-amino-6-chloropyrimidin-2-yl)methylsulfanyl]-5-bromo-6-chloropyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.90134 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.90862 153.8
[M+Na]+ 402.89056 169.4
[M-H]- 378.89406 157.8
[M+NH4]+ 397.93516 166.4
[M+K]+ 418.86450 152.9
[M+H-H2O]+ 362.89860 152.5
[M+HCOO]- 424.89954 159.1
[M+CH3COO]- 438.91519 166.5
[M+Na-2H]- 400.87601 158.6
[M]+ 379.90079 174.7
[M]- 379.90189 174.7
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.