CID 230469

1-benzoylsemicarbazide

Structural Information

Molecular Formula

C₈H₉N₃O₂

SMILES

C1=CC=C(C=C1)C(=O)NNC(=O)N

InChI

InChI=1S/C8H9N3O2/c9-8(13)11-10-7(12)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H3,9,11,13)

InChIKey

HUZZTWCBDUFIOU-UHFFFAOYSA-N

Compound name

benzamidourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 179.06947 Da
Monoisotopic Mass: -0.5
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]+	180.07675	136.6
[M+Na]+	202.05869	142.0
[M-H]-	178.06219	139.8
[M+NH4]+	197.10329	155.0
[M+K]+	218.03263	140.7
[M+H-H2O]+	162.06673	129.7
[M+HCOO]-	224.06767	162.8
[M+CH3COO]-	238.08332	184.7
[M+Na-2H]-	200.04414	142.6
[M]+	179.06892	132.7
[M]-	179.07002	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe