CID 510296

Schembl7486431

Structural Information

Molecular Formula
C19H15F2N5OS
SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC3=NN=C(S3)NC(=O)C4=CC(=CC(=C4)F)F
InChI
InChI=1S/C19H15F2N5OS/c20-13-7-12(8-14(21)9-13)17(27)24-19-26-25-18(28-19)22-6-5-11-10-23-16-4-2-1-3-15(11)16/h1-4,7-10,23H,5-6H2,(H,22,25)(H,24,26,27)
InChIKey
LVQDEKDCLWJZJA-UHFFFAOYSA-N
Compound name
3,5-difluoro-N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

399.09653 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.10381 185.1
[M+Na]+ 422.08575 195.3
[M-H]- 398.08925 190.1
[M+NH4]+ 417.13035 196.5
[M+K]+ 438.05969 187.1
[M+H-H2O]+ 382.09379 174.9
[M+HCOO]- 444.09473 201.4
[M+CH3COO]- 458.11038 194.7
[M+Na-2H]- 420.07120 185.5
[M]+ 399.09598 186.5
[M]- 399.09708 186.5
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