CID 2736182

38901-31-4

Structural Information

Molecular Formula
C9H7F6N3S
SMILES
C1=C(C=C(C=C1C(F)(F)F)NC(=S)NN)C(F)(F)F
InChI
InChI=1S/C9H7F6N3S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(19)18-16/h1-3H,16H2,(H2,17,18,19)
InChIKey
NCYLHRNUKHCMDE-UHFFFAOYSA-N
Compound name
1-amino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

303.0265 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.03378 155.4
[M+Na]+ 326.01572 163.1
[M-H]- 302.01922 150.9
[M+NH4]+ 321.06032 169.7
[M+K]+ 341.98966 157.7
[M+H-H2O]+ 286.02376 144.0
[M+HCOO]- 348.02470 166.3
[M+CH3COO]- 362.04035 206.5
[M+Na-2H]- 324.00117 156.2
[M]+ 303.02595 144.8
[M]- 303.02705 144.8
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