CID 509349

Schembl7484822

Structural Information

Molecular Formula
C17H12FN5OS
SMILES
C1=CC(=CC=C1CNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)C#N)F
InChI
InChI=1S/C17H12FN5OS/c18-14-7-3-12(4-8-14)10-20-16-22-23-17(25-16)21-15(24)13-5-1-11(9-19)2-6-13/h1-8H,10H2,(H,20,22)(H,21,23,24)
InChIKey
OXJCAXYNHVUUFR-UHFFFAOYSA-N
Compound name
4-cyano-N-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

353.07465 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.08193 184.4
[M+Na]+ 376.06387 194.1
[M-H]- 352.06737 188.5
[M+NH4]+ 371.10847 194.3
[M+K]+ 392.03781 186.8
[M+H-H2O]+ 336.07191 167.1
[M+HCOO]- 398.07285 198.5
[M+CH3COO]- 412.08850 192.3
[M+Na-2H]- 374.04932 184.5
[M]+ 353.07410 179.1
[M]- 353.07520 179.1
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