CID 2736183

175277-17-5

Structural Information

Molecular Formula
C9H6F6N2S
SMILES
C1=C(C=C(C=C1C(F)(F)F)NC(=S)N)C(F)(F)F
InChI
InChI=1S/C9H6F6N2S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(16)18/h1-3H,(H3,16,17,18)
InChIKey
CWRWOECVPKDZIC-UHFFFAOYSA-N
Compound name
[3,5-bis(trifluoromethyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

288.0156 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.02288 152.1
[M+Na]+ 311.00482 160.6
[M-H]- 287.00832 147.7
[M+NH4]+ 306.04942 167.3
[M+K]+ 326.97876 155.3
[M+H-H2O]+ 271.01286 141.1
[M+HCOO]- 333.01380 162.1
[M+CH3COO]- 347.02945 202.1
[M+Na-2H]- 308.99027 152.3
[M]+ 288.01505 142.4
[M]- 288.01615 142.4
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