CID 13443

4-nitrosoantipyrine

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=O

InChI

InChI=1S/C11H11N3O2/c1-8-10(12-16)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3

InChIKey

IEODZSWSXNQPQL-UHFFFAOYSA-N

Compound name

1,5-dimethyl-4-nitroso-2-phenylpyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 44
Patents: 217.08513 Da
Monoisotopic Mass: 0.2
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]+	218.092406	143.8
[M+Na]+	240.074348	155.4
[M-H]-	216.077854	150.8
[M+NH4]+	235.118953	162.5
[M+K]+	256.048288	152.8
[M+H-H2O]+	200.082390	135.8
[M+HCOO]-	262.083331	170.7
[M+CH3COO]-	276.098981	192.8
[M+Na-2H]-	238.059796	149.0
[M]+	217.08458142	147.9
[M]-	217.08567858	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe