CID 509881

Schembl7485927

Structural Information

Molecular Formula
C16H17Cl2N5O2S
SMILES
C1CC(=O)N(C1)CCCNC2=NN=C(S2)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H17Cl2N5O2S/c17-11-5-4-10(9-12(11)18)14(25)20-16-22-21-15(26-16)19-6-2-8-23-7-1-3-13(23)24/h4-5,9H,1-3,6-8H2,(H,19,21)(H,20,22,25)
InChIKey
JTOCLTYRXQBYPU-UHFFFAOYSA-N
Compound name
3,4-dichloro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

413.048 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.05528 194.0
[M+Na]+ 436.03722 201.9
[M-H]- 412.04072 200.2
[M+NH4]+ 431.08182 205.5
[M+K]+ 452.01116 195.3
[M+H-H2O]+ 396.04526 185.6
[M+HCOO]- 458.04620 201.1
[M+CH3COO]- 472.06185 202.6
[M+Na-2H]- 434.02267 189.8
[M]+ 413.04745 198.0
[M]- 413.04855 198.0
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

patents stripe