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]+ 281.13182 166.1
[M+Na]+ 303.11376 170.4
[M-H]- 279.11726 168.9
[M+NH4]+ 298.15836 181.8
[M+K]+ 319.08770 166.8
[M+H-H2O]+ 263.12180 158.4
[M+HCOO]- 325.12274 184.2
[M+CH3COO]- 339.13839 203.8
[M+Na-2H]- 301.09921 166.3
[M]+ 280.12399 168.7
[M]- 280.12509 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.