CID 4369080

Pnu-142372

Structural Information

Molecular Formula
C13H10F5N5O2S2
SMILES
CNC(=O)[C@H](CC1=C(C(=C(C(=C1F)F)F)F)F)NC(=O)NC2=NNC(=S)S2
InChI
InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
InChIKey
HZAXNPDJVFUGDS-BYPYZUCNSA-N
Compound name
(2S)-N-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

23
Patents

427.01962 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.02690 182.9
[M+Na]+ 450.00884 185.1
[M+NH4]+ 445.05344 183.3
[M+K]+ 465.98278 181.9
[M-H]- 426.01234 177.5
[M+Na-2H]- 447.99429 182.0
[M]+ 427.01907 181.4
[M]- 427.02017 181.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe