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]+ 237.03040 143.7
[M+Na]+ 259.01234 151.2
[M-H]- 235.01584 143.0
[M+NH4]+ 254.05694 161.0
[M+K]+ 274.98628 147.3
[M+H-H2O]+ 219.02038 134.9
[M+HCOO]- 281.02132 159.1
[M+CH3COO]- 295.03697 191.6
[M+Na-2H]- 256.99779 146.0
[M]+ 236.02257 139.1
[M]- 236.02367 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