CID 509837

Schembl7482954

Structural Information

Molecular Formula
C17H12F2N4O3S
SMILES
C1OC2=C(O1)C=C(C=C2)CNC3=NN=C(S3)NC(=O)C4=CC(=CC(=C4)F)F
InChI
InChI=1S/C17H12F2N4O3S/c18-11-4-10(5-12(19)6-11)15(24)21-17-23-22-16(27-17)20-7-9-1-2-13-14(3-9)26-8-25-13/h1-6H,7-8H2,(H,20,22)(H,21,23,24)
InChIKey
RREMCXLINLKWDQ-UHFFFAOYSA-N
Compound name
N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-3,5-difluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

390.0598 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.06708 183.7
[M+Na]+ 413.04902 193.3
[M-H]- 389.05252 192.0
[M+NH4]+ 408.09362 194.6
[M+K]+ 429.02296 190.0
[M+H-H2O]+ 373.05706 174.8
[M+HCOO]- 435.05800 199.4
[M+CH3COO]- 449.07365 194.3
[M+Na-2H]- 411.03447 184.3
[M]+ 390.05925 186.7
[M]- 390.06035 186.7
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