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]+ 282.09068 160.9
[M+Na]+ 304.07262 164.4
[M-H]- 280.07612 163.8
[M+NH4]+ 299.11722 175.3
[M+K]+ 320.04656 156.8
[M+H-H2O]+ 264.08066 157.8
[M+HCOO]- 326.08160 180.5
[M+CH3COO]- 340.09725 196.4
[M+Na-2H]- 302.05807 163.8
[M]+ 281.08285 159.5
[M]- 281.08395 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.