CID 2777352

1-(4-(trifluoromethoxy)phenyl)-2-thiourea

Structural Information

Molecular Formula
C8H7F3N2OS
SMILES
C1=CC(=CC=C1NC(=S)N)OC(F)(F)F
InChI
InChI=1S/C8H7F3N2OS/c9-8(10,11)14-6-3-1-5(2-4-6)13-7(12)15/h1-4H,(H3,12,13,15)
InChIKey
UCOXNOVULREFCO-UHFFFAOYSA-N
Compound name
[4-(trifluoromethoxy)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

236.02312 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.030396 143.7
[M+Na]+ 259.012338 151.2
[M-H]- 235.015844 143.0
[M+NH4]+ 254.056943 161.0
[M+K]+ 274.986278 147.3
[M+H-H2O]+ 219.020380 134.9
[M+HCOO]- 281.021321 159.1
[M+CH3COO]- 295.036971 191.6
[M+Na-2H]- 256.997786 146.0
[M]+ 236.02257142 139.1
[M]- 236.02366858 139.1
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