CID 510240

Schembl7485412

Structural Information

Molecular Formula
C16H18Cl2N4O3S
SMILES
CC(C)(C)OC(=O)CCNC1=NN=C(S1)NC(=O)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C16H18Cl2N4O3S/c1-16(2,3)25-12(23)6-7-19-14-21-22-15(26-14)20-13(24)9-4-5-10(17)11(18)8-9/h4-5,8H,6-7H2,1-3H3,(H,19,21)(H,20,22,24)
InChIKey
ZJOKYQDPMGLETE-UHFFFAOYSA-N
Compound name
tert-butyl 3-[[5-[(3,4-dichlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

416.04767 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.05495 194.3
[M+Na]+ 439.03689 201.8
[M-H]- 415.04039 198.8
[M+NH4]+ 434.08149 205.5
[M+K]+ 455.01083 196.2
[M+H-H2O]+ 399.04493 187.3
[M+HCOO]- 461.04587 200.9
[M+CH3COO]- 475.06152 222.4
[M+Na-2H]- 437.02234 193.3
[M]+ 416.04712 201.7
[M]- 416.04822 201.7
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

patents stripe