CID 2732749

[2-(trifluoromethoxy)phenyl]thiourea

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

28
Patents

236.02312 Da
Monoisotopic Mass

2.3
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

literature stripe

Patent stripe

patents stripe