CID 682635

1-(3-nitrophenyl)-3-phenyl-2-thiourea

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)12-8-4-7-11(9-12)15-13(19)14-10-5-2-1-3-6-10/h1-9H,(H2,14,15,19)
InChIKey
NVMXWDIGHPOMQP-UHFFFAOYSA-N
Compound name
1-(3-nitrophenyl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

273.0572 Da
Monoisotopic Mass

2.0
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

No literature data available for this compound.

Patent stripe

patents stripe