CID 385796

Nsc677190

Structural Information

Molecular Formula
C7H5Cl2N3OS
SMILES
CC1=C(C(=O)N2C(=N1)SC(=N2)CCl)Cl
InChI
InChI=1S/C7H5Cl2N3OS/c1-3-5(9)6(13)12-7(10-3)14-4(2-8)11-12/h2H2,1H3
InChIKey
MJLAHAYNUHEFKW-UHFFFAOYSA-N
Compound name
6-chloro-2-(chloromethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.95303 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.96031 144.7
[M+Na]+ 271.94225 160.3
[M-H]- 247.94575 146.6
[M+NH4]+ 266.98685 163.8
[M+K]+ 287.91619 154.5
[M+H-H2O]+ 231.95029 139.4
[M+HCOO]- 293.95123 153.3
[M+CH3COO]- 307.96688 158.5
[M+Na-2H]- 269.92770 147.6
[M]+ 248.95248 153.2
[M]- 248.95358 153.2
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.