CID 3435177

Schembl1528662

Structural Information

Molecular Formula

C₁₀H₁₀ClN₃

SMILES

CC1=CC(=NN1)C2=C(C=CC(=C2)Cl)N

InChI

InChI=1S/C10H10ClN3/c1-6-4-10(14-13-6)8-5-7(11)2-3-9(8)12/h2-5H,12H2,1H3,(H,13,14)

InChIKey

FCMRUSITKXDXCW-UHFFFAOYSA-N

Compound name

4-chloro-2-(5-methyl-1H-pyrazol-3-yl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 207.05632 Da
Monoisotopic Mass: 2.2
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]+	208.063596	143.9
[M+Na]+	230.045538	154.5
[M-H]-	206.049044	146.9
[M+NH4]+	225.090143	162.0
[M+K]+	246.019478	148.3
[M+H-H2O]+	190.053580	136.8
[M+HCOO]-	252.054521	162.0
[M+CH3COO]-	266.070171	156.7
[M+Na-2H]-	228.030986	147.7
[M]+	207.05577142	142.9
[M]-	207.05686858	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe