CID 509387

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

Structural Information

Molecular Formula
C19H24F3N5OS
SMILES
C1CCC(CC1)NCCCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C19H24F3N5OS/c20-19(21,22)14-9-7-13(8-10-14)16(28)25-18-27-26-17(29-18)24-12-4-11-23-15-5-2-1-3-6-15/h7-10,15,23H,1-6,11-12H2,(H,24,26)(H,25,27,28)
InChIKey
GDAIBMAAHVKEFB-UHFFFAOYSA-N
Compound name
N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

427.16537 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.17265 192.3
[M+Na]+ 450.15459 195.0
[M-H]- 426.15809 194.2
[M+NH4]+ 445.19919 200.3
[M+K]+ 466.12853 188.7
[M+H-H2O]+ 410.16263 179.8
[M+HCOO]- 472.16357 203.2
[M+CH3COO]- 486.17922 229.0
[M+Na-2H]- 448.14004 191.9
[M]+ 427.16482 185.9
[M]- 427.16592 185.9
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.