CID 4454930

Akos024343571

Structural Information

Molecular Formula
C12H7Cl2N3S2
SMILES
CC1=C(C(=NC(=N1)Cl)SC2=NC3=CC=CC=C3S2)Cl
InChI
InChI=1S/C12H7Cl2N3S2/c1-6-9(13)10(17-11(14)15-6)19-12-16-7-4-2-3-5-8(7)18-12/h2-5H,1H3
InChIKey
RXXQGAHCPJTESC-UHFFFAOYSA-N
Compound name
2-(2,5-dichloro-6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.94583 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.95311 162.9
[M+Na]+ 349.93505 178.2
[M-H]- 325.93855 167.8
[M+NH4]+ 344.97965 179.2
[M+K]+ 365.90899 170.1
[M+H-H2O]+ 309.94309 157.3
[M+HCOO]- 371.94403 166.3
[M+CH3COO]- 385.95968 175.2
[M+Na-2H]- 347.92050 163.9
[M]+ 326.94528 171.3
[M]- 326.94638 171.3
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

No patent data available for this compound.