CID 509416

Schembl7482782

Structural Information

Molecular Formula
C17H11Cl2N5OS
SMILES
C1=CC(=CC=C1C#N)C(=O)NC2=NN=C(S2)NCC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H11Cl2N5OS/c18-13-6-3-11(7-14(13)19)9-21-16-23-24-17(26-16)22-15(25)12-4-1-10(8-20)2-5-12/h1-7H,9H2,(H,21,23)(H,22,24,25)
InChIKey
SDCLRZRCZADNSI-UHFFFAOYSA-N
Compound name
4-cyano-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

403.00613 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.01341 197.4
[M+Na]+ 425.99535 208.9
[M-H]- 401.99885 202.6
[M+NH4]+ 421.03995 207.3
[M+K]+ 441.96929 200.0
[M+H-H2O]+ 386.00339 182.4
[M+HCOO]- 448.00433 203.8
[M+CH3COO]- 462.01998 205.0
[M+Na-2H]- 423.98080 196.1
[M]+ 403.00558 196.5
[M]- 403.00668 196.5
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