CID 509931

Schembl7479110

Structural Information

Molecular Formula
C24H20F2N4OS
SMILES
C1=CC=C(C=C1)C(CCNC2=NN=C(S2)NC(=O)C3=C(C=C(C=C3)F)F)C4=CC=CC=C4
InChI
InChI=1S/C24H20F2N4OS/c25-18-11-12-20(21(26)15-18)22(31)28-24-30-29-23(32-24)27-14-13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,19H,13-14H2,(H,27,29)(H,28,30,31)
InChIKey
ASEQDBYIVAQVJG-UHFFFAOYSA-N
Compound name
N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

450.1326 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.13988 202.2
[M+Na]+ 473.12182 208.2
[M-H]- 449.12532 209.8
[M+NH4]+ 468.16642 209.3
[M+K]+ 489.09576 199.9
[M+H-H2O]+ 433.12986 189.4
[M+HCOO]- 495.13080 217.5
[M+CH3COO]- 509.14645 209.7
[M+Na-2H]- 471.10727 201.3
[M]+ 450.13205 201.3
[M]- 450.13315 201.3
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