CID 477332

Schembl8398519

Structural Information

Molecular Formula
C13H12Cl2N4O3S
SMILES
CN(CCC(=O)N)C(=O)OC1=NSN=C1C2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C13H12Cl2N4O3S/c1-19(6-5-9(16)20)13(21)22-12-11(17-23-18-12)10-7(14)3-2-4-8(10)15/h2-4H,5-6H2,1H3,(H2,16,20)
InChIKey
LGLOXQOAUKDRMZ-UHFFFAOYSA-N
Compound name
[4-(2,6-dichlorophenyl)-1,2,5-thiadiazol-3-yl] N-(3-amino-3-oxopropyl)-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

374.0007 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.00798 179.7
[M+Na]+ 396.98992 188.3
[M-H]- 372.99342 185.2
[M+NH4]+ 392.03452 192.8
[M+K]+ 412.96386 183.8
[M+H-H2O]+ 356.99796 172.7
[M+HCOO]- 418.99890 188.7
[M+CH3COO]- 433.01455 216.7
[M+Na-2H]- 394.97537 177.5
[M]+ 374.00015 187.0
[M]- 374.00125 187.0
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.