CID 5277327

[4-hex-1-ynyl-3-(trifluoromethyl)phenyl]thiourea

Structural Information

Molecular Formula
C14H15F3N2S
SMILES
CCCCC#CC1=C(C=C(C=C1)NC(=S)N)C(F)(F)F
InChI
InChI=1S/C14H15F3N2S/c1-2-3-4-5-6-10-7-8-11(19-13(18)20)9-12(10)14(15,16)17/h7-9H,2-4H2,1H3,(H3,18,19,20)
InChIKey
HCMPUJBRMSZDCT-UHFFFAOYSA-N
Compound name
[4-hex-1-ynyl-3-(trifluoromethyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.0908 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.09808 169.4
[M+Na]+ 323.08002 177.7
[M-H]- 299.08352 167.4
[M+NH4]+ 318.12462 182.7
[M+K]+ 339.05396 171.9
[M+H-H2O]+ 283.08806 154.6
[M+HCOO]- 345.08900 177.7
[M+CH3COO]- 359.10465 211.3
[M+Na-2H]- 321.06547 167.1
[M]+ 300.09025 160.0
[M]- 300.09135 160.0
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

No patent data available for this compound.