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: 1
Patents: 331.06268 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	332.069956	171.5
[M+Na]+	354.051898	175.4
[M-H]-	330.055404	177.8
[M+NH4]+	349.096503	183.6
[M+K]+	370.025838	167.3
[M+H-H2O]+	314.059940	167.3
[M+HCOO]-	376.060881	191.7
[M+CH3COO]-	390.076531	203.9
[M+Na-2H]-	352.037346	175.5
[M]+	331.06213142	170.4
[M]-	331.06322858	170.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe