CID 492784

Schembl6642748

Structural Information

Molecular Formula
C9H7Cl2N3S2
SMILES
C1=C(SC(=C1)Cl)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C9H7Cl2N3S2/c10-6-3-8(12)14-9(13-6)15-4-5-1-2-7(11)16-5/h1-3H,4H2,(H2,12,13,14)
InChIKey
JBHQSTYFYFXHBQ-UHFFFAOYSA-N
Compound name
6-chloro-2-[(5-chlorothiophen-2-yl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

290.94583 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.95311 155.3
[M+Na]+ 313.93505 167.3
[M-H]- 289.93855 159.5
[M+NH4]+ 308.97965 172.2
[M+K]+ 329.90899 159.7
[M+H-H2O]+ 273.94309 150.0
[M+HCOO]- 335.94403 159.6
[M+CH3COO]- 349.95968 167.1
[M+Na-2H]- 311.92050 154.2
[M]+ 290.94528 159.5
[M]- 290.94638 159.5
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.