CID 4645148

1,3-bis(3-nitrophenyl)-2-thiourea

Structural Information

Molecular Formula
C13H10N4O4S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NC(=S)NC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H10N4O4S/c18-16(19)11-5-1-3-9(7-11)14-13(22)15-10-4-2-6-12(8-10)17(20)21/h1-8H,(H2,14,15,22)
InChIKey
QYXZLVQATVFGJH-UHFFFAOYSA-N
Compound name
1,3-bis(3-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

318.04227 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.04955 166.1
[M+Na]+ 341.03149 177.8
[M+NH4]+ 336.07609 172.9
[M+K]+ 357.00543 175.4
[M-H]- 317.03499 172.9
[M+Na-2H]- 339.01694 173.4
[M]+ 318.04172 169.6
[M]- 318.04282 169.6
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