CID 580838

1172844-66-4

Structural Information

Molecular Formula

C₁₂H₁₄ClN₃

SMILES

CC1=C(C(=NN1CC2=CC=C(C=C2)Cl)C)N

InChI

InChI=1S/C12H14ClN3/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(13)6-4-10/h3-6H,7,14H2,1-2H3

InChIKey

UIVQOUVTCNRONU-UHFFFAOYSA-N

Compound name

1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 7
Patents: 235.08763 Da
Monoisotopic Mass: 2.6
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]+	236.09491	153.0
[M+Na]+	258.07685	164.0
[M-H]-	234.08035	157.3
[M+NH4]+	253.12145	171.0
[M+K]+	274.05079	158.2
[M+H-H2O]+	218.08489	145.4
[M+HCOO]-	280.08583	171.8
[M+CH3COO]-	294.10148	193.8
[M+Na-2H]-	256.06230	155.3
[M]+	235.08708	154.9
[M]-	235.08818	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe