CID 3003383

273735-28-7

Structural Information

Molecular Formula
C18H11F6N5OS2
SMILES
C1=CC(=CC=C1NC(=O)C2=CSN=N2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C18H11F6N5OS2/c19-17(20,21)9-5-10(18(22,23)24)7-13(6-9)27-16(31)26-12-3-1-11(2-4-12)25-15(30)14-8-32-29-28-14/h1-8H,(H,25,30)(H2,26,27,31)
InChIKey
FVEJUWCKIKESSP-UHFFFAOYSA-N
Compound name
N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

11
Patents

491.0309 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.03818 198.4
[M+Na]+ 514.02012 206.0
[M-H]- 490.02362 197.9
[M+NH4]+ 509.06472 204.5
[M+K]+ 529.99406 197.0
[M+H-H2O]+ 474.02816 185.0
[M+HCOO]- 536.02910 203.0
[M+CH3COO]- 550.04475 236.4
[M+Na-2H]- 512.00557 198.5
[M]+ 491.03035 192.2
[M]- 491.03145 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

literature stripe

Patent stripe

patents stripe