CID 2796828

1-benzoyl-3-(4-methoxy-2-nitrophenyl)-2-thiourea

Structural Information

Molecular Formula
C15H13N3O4S
SMILES
COC1=CC(=C(C=C1)NC(=S)NC(=O)C2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H13N3O4S/c1-22-11-7-8-12(13(9-11)18(20)21)16-15(23)17-14(19)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,19,23)
InChIKey
XCMQURIPKVDKQR-UHFFFAOYSA-N
Compound name
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

331.06268 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06996 171.5
[M+Na]+ 354.05190 175.4
[M-H]- 330.05540 177.8
[M+NH4]+ 349.09650 183.6
[M+K]+ 370.02584 167.3
[M+H-H2O]+ 314.05994 167.3
[M+HCOO]- 376.06088 191.7
[M+CH3COO]- 390.07653 203.9
[M+Na-2H]- 352.03735 175.5
[M]+ 331.06213 170.4
[M]- 331.06323 170.4
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