CID 9604857

3-[(e)-(5-nitro-2-furyl)methyleneamino]-1,1-dipropyl-thiourea

Structural Information

Molecular Formula
C12H18N4O3S
SMILES
CCCN(CCC)C(=S)N/N=C/C1=CC=C(O1)[N+](=O)[O-]
InChI
InChI=1S/C12H18N4O3S/c1-3-7-15(8-4-2)12(20)14-13-9-10-5-6-11(19-10)16(17)18/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,20)/b13-9+
InChIKey
DDKSKYSUVPDXIU-UKTHLTGXSA-N
Compound name
3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,1-dipropylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.10995 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11723 171.0
[M+Na]+ 321.09917 174.5
[M-H]- 297.10267 177.3
[M+NH4]+ 316.14377 186.3
[M+K]+ 337.07311 169.7
[M+H-H2O]+ 281.10721 167.1
[M+HCOO]- 343.10815 194.1
[M+CH3COO]- 357.12380 206.1
[M+Na-2H]- 319.08462 174.0
[M]+ 298.10940 173.4
[M]- 298.11050 173.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.