CID 746386

385405-23-2

Structural Information

Molecular Formula

C₁₂H₁₄N₂S

SMILES

CC1=CC=C(C=C1)SC2=C(NN=C2C)C

InChI

InChI=1S/C12H14N2S/c1-8-4-6-11(7-5-8)15-12-9(2)13-14-10(12)3/h4-7H,1-3H3,(H,13,14)

InChIKey

RVMKFXZYJZRTGS-UHFFFAOYSA-N

Compound name

3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 218.08777 Da
Monoisotopic Mass: 3.4
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]+	219.095046	147.2
[M+Na]+	241.076988	157.9
[M-H]-	217.080494	151.1
[M+NH4]+	236.121593	165.6
[M+K]+	257.050928	152.6
[M+H-H2O]+	201.085030	140.4
[M+HCOO]-	263.085971	164.0
[M+CH3COO]-	277.101621	160.2
[M+Na-2H]-	239.062436	147.8
[M]+	218.08722142	149.2
[M]-	218.08831858	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe