CID 5277336

{[4-(trifluoromethoxy)phenyl]methyl}thiourea

Structural Information

Molecular Formula
C9H9F3N2OS
SMILES
C1=CC(=CC=C1CNC(=S)N)OC(F)(F)F
InChI
InChI=1S/C9H9F3N2OS/c10-9(11,12)15-7-3-1-6(2-4-7)5-14-8(13)16/h1-4H,5H2,(H3,13,14,16)
InChIKey
DPMRHKYLADRBQW-UHFFFAOYSA-N
Compound name
[4-(trifluoromethoxy)phenyl]methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

250.03877 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.04605 148.1
[M+Na]+ 273.02799 155.3
[M-H]- 249.03149 147.3
[M+NH4]+ 268.07259 164.9
[M+K]+ 289.00193 151.1
[M+H-H2O]+ 233.03603 139.1
[M+HCOO]- 295.03697 163.2
[M+CH3COO]- 309.05262 194.6
[M+Na-2H]- 271.01344 150.0
[M]+ 250.03822 143.9
[M]- 250.03932 143.9
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