CID 3009079

1-(4-methoxyphenyl)-3-(4-oxohexyl)thiourea

Structural Information

Molecular Formula
C14H20N2O2S
SMILES
CCC(=O)CCCNC(=S)NC1=CC=C(C=C1)OC
InChI
InChI=1S/C14H20N2O2S/c1-3-12(17)5-4-10-15-14(19)16-11-6-8-13(18-2)9-7-11/h6-9H,3-5,10H2,1-2H3,(H2,15,16,19)
InChIKey
PJPPNROHIRQNEQ-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-3-(4-oxohexyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.12454 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.131816 166.1
[M+Na]+ 303.113758 170.4
[M-H]- 279.117264 168.9
[M+NH4]+ 298.158363 181.8
[M+K]+ 319.087698 166.8
[M+H-H2O]+ 263.121800 158.4
[M+HCOO]- 325.122741 184.2
[M+CH3COO]- 339.138391 203.8
[M+Na-2H]- 301.099206 166.3
[M]+ 280.12399142 168.7
[M]- 280.12508858 168.7
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.