CID 3009068

1-(5-methyl-4-oxo-hexyl)-3-(4-nitrophenyl)thiourea

Structural Information

Molecular Formula
C14H19N3O3S
SMILES
CC(C)C(=O)CCCNC(=S)NC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C14H19N3O3S/c1-10(2)13(18)4-3-9-15-14(21)16-11-5-7-12(8-6-11)17(19)20/h5-8,10H,3-4,9H2,1-2H3,(H2,15,16,21)
InChIKey
JMLMQDQOWJBEML-UHFFFAOYSA-N
Compound name
1-(5-methyl-4-oxohexyl)-3-(4-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.11472 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12200 170.0
[M+Na]+ 332.10394 172.4
[M-H]- 308.10744 172.6
[M+NH4]+ 327.14854 183.2
[M+K]+ 348.07788 164.9
[M+H-H2O]+ 292.11198 166.6
[M+HCOO]- 354.11292 187.9
[M+CH3COO]- 368.12857 203.2
[M+Na-2H]- 330.08939 170.9
[M]+ 309.11417 168.7
[M]- 309.11527 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.