CID 3010074

N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide

Structural Information

Molecular Formula
C19H13F6N5OS2
SMILES
C1=CC(=CC=C1NC(=O)C2=CSN=N2)NC(=S)NCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C19H13F6N5OS2/c20-18(21,22)11-5-10(6-12(7-11)19(23,24)25)8-26-17(32)28-14-3-1-13(2-4-14)27-16(31)15-9-33-30-29-15/h1-7,9H,8H2,(H,27,31)(H2,26,28,32)
InChIKey
OPXXKJRRUZKISP-UHFFFAOYSA-N
Compound name
N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

505.04657 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.05385 202.3
[M+Na]+ 528.03579 209.4
[M-H]- 504.03929 201.6
[M+NH4]+ 523.08039 207.9
[M+K]+ 544.00973 200.3
[M+H-H2O]+ 488.04383 188.8
[M+HCOO]- 550.04477 206.6
[M+CH3COO]- 564.06042 239.1
[M+Na-2H]- 526.02124 202.0
[M]+ 505.04602 196.4
[M]- 505.04712 196.4
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.