CID 3009067

1-(4-nitrophenyl)-3-(4-oxopentyl)thiourea

Structural Information

Molecular Formula
C12H15N3O3S
SMILES
CC(=O)CCCNC(=S)NC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O3S/c1-9(16)3-2-8-13-12(19)14-10-4-6-11(7-5-10)15(17)18/h4-7H,2-3,8H2,1H3,(H2,13,14,19)
InChIKey
PHKKVOZICQYDIB-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-3-(4-oxopentyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.0834 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.090676 160.9
[M+Na]+ 304.072618 164.4
[M-H]- 280.076124 163.8
[M+NH4]+ 299.117223 175.3
[M+K]+ 320.046558 156.8
[M+H-H2O]+ 264.080660 157.8
[M+HCOO]- 326.081601 180.5
[M+CH3COO]- 340.097251 196.4
[M+Na-2H]- 302.058066 163.8
[M]+ 281.08285142 159.5
[M]- 281.08394858 159.5
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.