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 165.1
[M+Na]+ 341.03149 167.7
[M-H]- 317.03499 170.9
[M+NH4]+ 336.07609 176.0
[M+K]+ 357.00543 155.1
[M+H-H2O]+ 301.03953 164.9
[M+HCOO]- 363.04047 186.3
[M+CH3COO]- 377.05612 196.4
[M+Na-2H]- 339.01694 172.1
[M]+ 318.04172 159.7
[M]- 318.04282 159.7
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