CID 3034495

1,3-bis(4-nitrophenyl)thiourea

Structural Information

Molecular Formula
C13H10N4O4S
SMILES
C1=CC(=CC=C1NC(=S)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H10N4O4S/c18-16(19)11-5-1-9(2-6-11)14-13(22)15-10-3-7-12(8-4-10)17(20)21/h1-8H,(H2,14,15,22)
InChIKey
OBKCWSBEZHAAMS-UHFFFAOYSA-N
Compound name
1,3-bis(4-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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

literature stripe

Patent stripe

patents stripe