CID 509871

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

Structural Information

Molecular Formula
C14H15F3N4OS2
SMILES
CCSCCNC1=NN=C(S1)NC(=O)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C14H15F3N4OS2/c1-2-23-8-7-18-12-20-21-13(24-12)19-11(22)9-3-5-10(6-4-9)14(15,16)17/h3-6H,2,7-8H2,1H3,(H,18,20)(H,19,21,22)
InChIKey
VLIIIQGNQMTSME-UHFFFAOYSA-N
Compound name
N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

376.06393 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.07121 177.1
[M+Na]+ 399.05315 184.7
[M-H]- 375.05665 177.0
[M+NH4]+ 394.09775 188.6
[M+K]+ 415.02709 177.7
[M+H-H2O]+ 359.06119 166.5
[M+HCOO]- 421.06213 185.8
[M+CH3COO]- 435.07778 216.2
[M+Na-2H]- 397.03860 176.5
[M]+ 376.06338 176.9
[M]- 376.06448 176.9
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

patents stripe