CID 3034557

Urea, 1-allyl-3-(m-nitrophenyl)-2-thio-

Structural Information

Molecular Formula
C10H11N3O2S
SMILES
C=CCNC(=S)NC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H11N3O2S/c1-2-6-11-10(16)12-8-4-3-5-9(7-8)13(14)15/h2-5,7H,1,6H2,(H2,11,12,16)
InChIKey
FVADBRSNOKZHHA-UHFFFAOYSA-N
Compound name
1-(3-nitrophenyl)-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

237.0572 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.06448 148.4
[M+Na]+ 260.04642 153.4
[M-H]- 236.04992 151.7
[M+NH4]+ 255.09102 164.8
[M+K]+ 276.02036 145.2
[M+H-H2O]+ 220.05446 145.8
[M+HCOO]- 282.05540 169.5
[M+CH3COO]- 296.07105 187.5
[M+Na-2H]- 258.03187 153.0
[M]+ 237.05665 145.6
[M]- 237.05775 145.6
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.