CID 2759603

1-(2-methoxy-5-nitrophenyl)-2-thiourea

Structural Information

Molecular Formula

C₈H₉N₃O₃S

SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)N

InChI

InChI=1S/C8H9N3O3S/c1-14-7-3-2-5(11(12)13)4-6(7)10-8(9)15/h2-4H,1H3,(H3,9,10,15)

InChIKey

XIOYSXKDIDOGPF-UHFFFAOYSA-N

Compound name

(2-methoxy-5-nitrophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 227.03647 Da
Monoisotopic Mass: 1.4
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]+	228.04375	143.5
[M+Na]+	250.02569	153.5
[M+NH4]+	245.07029	150.6
[M+K]+	265.99963	150.0
[M-H]-	226.02919	146.7
[M+Na-2H]-	248.01114	148.2
[M]+	227.03592	145.8
[M]-	227.03702	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe