CID 509927

4-(trifluoromethyl)-n-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide

Structural Information

Molecular Formula
C21H29F3N4OS
SMILES
CCCCCCCCCCCNC1=NN=C(S1)NC(=O)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C21H29F3N4OS/c1-2-3-4-5-6-7-8-9-10-15-25-19-27-28-20(30-19)26-18(29)16-11-13-17(14-12-16)21(22,23)24/h11-14H,2-10,15H2,1H3,(H,25,27)(H,26,28,29)
InChIKey
OTXMZKGMBQGMHT-UHFFFAOYSA-N
Compound name
4-(trifluoromethyl)-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

442.20142 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.20870 203.2
[M+Na]+ 465.19064 207.5
[M-H]- 441.19414 202.3
[M+NH4]+ 460.23524 211.6
[M+K]+ 481.16458 200.5
[M+H-H2O]+ 425.19868 190.8
[M+HCOO]- 487.19962 215.1
[M+CH3COO]- 501.21527 232.7
[M+Na-2H]- 463.17609 200.7
[M]+ 442.20087 204.4
[M]- 442.20197 204.4
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

No patent data available for this compound.