CID 3036893

24095-80-5

Structural Information

Molecular Formula
C10H9F6N3S
SMILES
CNC(=S)NNC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C10H9F6N3S/c1-17-8(20)19-18-7-3-5(9(11,12)13)2-6(4-7)10(14,15)16/h2-4,18H,1H3,(H2,17,19,20)
InChIKey
ORMMCUAXJAUNIG-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)anilino]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

317.04214 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.04942 159.7
[M+Na]+ 340.03136 167.0
[M-H]- 316.03486 155.6
[M+NH4]+ 335.07596 173.7
[M+K]+ 356.00530 161.7
[M+H-H2O]+ 300.03940 148.1
[M+HCOO]- 362.04034 171.0
[M+CH3COO]- 376.05599 210.0
[M+Na-2H]- 338.01681 161.1
[M]+ 317.04159 150.5
[M]- 317.04269 150.5
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