CID 5277332

[4-heptoxy-3-(trifluoromethyl)phenyl]thiourea

Structural Information

Molecular Formula
C15H21F3N2OS
SMILES
CCCCCCCOC1=C(C=C(C=C1)NC(=S)N)C(F)(F)F
InChI
InChI=1S/C15H21F3N2OS/c1-2-3-4-5-6-9-21-13-8-7-11(20-14(19)22)10-12(13)15(16,17)18/h7-8,10H,2-6,9H2,1H3,(H3,19,20,22)
InChIKey
GYJBOEZSNLEPAP-UHFFFAOYSA-N
Compound name
[4-heptoxy-3-(trifluoromethyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

334.13266 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.13994 174.8
[M+Na]+ 357.12188 180.1
[M-H]- 333.12538 173.1
[M+NH4]+ 352.16648 188.4
[M+K]+ 373.09582 174.6
[M+H-H2O]+ 317.12992 164.8
[M+HCOO]- 379.13086 187.9
[M+CH3COO]- 393.14651 213.8
[M+Na-2H]- 355.10733 173.1
[M]+ 334.13211 173.1
[M]- 334.13321 173.1
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