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

1
Patents

273.0572 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.064476 155.8
[M+Na]+ 296.046418 160.4
[M-H]- 272.049924 162.2
[M+NH4]+ 291.091023 170.4
[M+K]+ 312.020358 151.6
[M+H-H2O]+ 256.054460 152.2
[M+HCOO]- 318.055401 177.3
[M+CH3COO]- 332.071051 193.4
[M+Na-2H]- 294.031866 162.0
[M]+ 273.05665142 152.5
[M]- 273.05774858 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