CID 509414

N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide

Structural Information

Molecular Formula
C20H19F3N4OS
SMILES
C1=CC=C(C=C1)CCCCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C20H19F3N4OS/c21-20(22,23)16-11-9-15(10-12-16)17(28)25-19-27-26-18(29-19)24-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H,24,26)(H,25,27,28)
InChIKey
UGEDFDAALXZDET-UHFFFAOYSA-N
Compound name
N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

420.12317 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.13045 193.6
[M+Na]+ 443.11239 199.9
[M-H]- 419.11589 196.7
[M+NH4]+ 438.15699 202.5
[M+K]+ 459.08633 192.4
[M+H-H2O]+ 403.12043 181.1
[M+HCOO]- 465.12137 207.3
[M+CH3COO]- 479.13702 225.7
[M+Na-2H]- 441.09784 194.1
[M]+ 420.12262 192.2
[M]- 420.12372 192.2
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

No patent data available for this compound.