CID 509827

Schembl7484544

Structural Information

Molecular Formula
C20H14F2N4OS
SMILES
C1=CC=C2C(=C1)C=CC=C2CNC3=NN=C(S3)NC(=O)C4=CC(=CC(=C4)F)F
InChI
InChI=1S/C20H14F2N4OS/c21-15-8-14(9-16(22)10-15)18(27)24-20-26-25-19(28-20)23-11-13-6-3-5-12-4-1-2-7-17(12)13/h1-10H,11H2,(H,23,25)(H,24,26,27)
InChIKey
OKPNXXFEDYLAOO-UHFFFAOYSA-N
Compound name
3,5-difluoro-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

396.08563 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09291 186.8
[M+Na]+ 419.07485 197.0
[M-H]- 395.07835 193.4
[M+NH4]+ 414.11945 198.1
[M+K]+ 435.04879 188.7
[M+H-H2O]+ 379.08289 175.6
[M+HCOO]- 441.08383 204.3
[M+CH3COO]- 455.09948 196.7
[M+Na-2H]- 417.06030 189.6
[M]+ 396.08508 188.4
[M]- 396.08618 188.4
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