CID 122382

29458-30-8

Structural Information

Molecular Formula

C₁₁H₁₃N₃O

SMILES

CC1C(=NN(C1=O)C2=CC=C(C=C2)N)C

InChI

InChI=1S/C11H13N3O/c1-7-8(2)13-14(11(7)15)10-5-3-9(12)4-6-10/h3-7H,12H2,1-2H3

InChIKey

UOCOWPDBMOCDPI-UHFFFAOYSA-N

Compound name

2-(4-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 203.10587 Da
Monoisotopic Mass: 1.2
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]+	204.113146	144.4
[M+Na]+	226.095088	154.5
[M-H]-	202.098594	149.1
[M+NH4]+	221.139693	162.8
[M+K]+	242.069028	150.8
[M+H-H2O]+	186.103130	136.8
[M+HCOO]-	248.104071	167.4
[M+CH3COO]-	262.119721	188.6
[M+Na-2H]-	224.080536	147.1
[M]+	203.10532142	143.5
[M]-	203.10641858	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe