CID 2760213

72602-73-4

Structural Information

Molecular Formula
C13H11N3O2S
SMILES
C1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C13H11N3O2S/c17-16(18)12-9-5-4-8-11(12)15-13(19)14-10-6-2-1-3-7-10/h1-9H,(H2,14,15,19)
InChIKey
YNLDZXYYXGYXNA-UHFFFAOYSA-N
Compound name
1-(2-nitrophenyl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

273.0572 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.06448 155.8
[M+Na]+ 296.04642 160.4
[M-H]- 272.04992 162.2
[M+NH4]+ 291.09102 170.4
[M+K]+ 312.02036 151.6
[M+H-H2O]+ 256.05446 152.2
[M+HCOO]- 318.05540 177.3
[M+CH3COO]- 332.07105 193.4
[M+Na-2H]- 294.03187 162.0
[M]+ 273.05665 152.5
[M]- 273.05775 152.5
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

patents stripe