CID 477331

N-(3-carboxypropyl)-n-methyl [3-(2,6-dichlorophenyl)-1,2,5-thiadiazol-4-yl] carbamate

Structural Information

Molecular Formula
C14H13Cl2N3O4S
SMILES
CN(CCCC(=O)O)C(=O)OC1=NSN=C1C2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C14H13Cl2N3O4S/c1-19(7-3-6-10(20)21)14(22)23-13-12(17-24-18-13)11-8(15)4-2-5-9(11)16/h2,4-5H,3,6-7H2,1H3,(H,20,21)
InChIKey
DOPGEKCITXCJLJ-UHFFFAOYSA-N
Compound name
4-[[4-(2,6-dichlorophenyl)-1,2,5-thiadiazol-3-yl]oxycarbonyl-methylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

389.0004 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.00768 181.0
[M+Na]+ 411.98962 189.5
[M-H]- 387.99312 185.8
[M+NH4]+ 407.03422 193.4
[M+K]+ 427.96356 185.0
[M+H-H2O]+ 371.99766 174.5
[M+HCOO]- 433.99860 188.2
[M+CH3COO]- 448.01425 214.9
[M+Na-2H]- 409.97507 178.7
[M]+ 388.99985 190.0
[M]- 389.00095 190.0
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.