CID 121273468

1823403-92-4

Structural Information

Molecular Formula

C₈H₉N₃S₂

SMILES

CC1=CC(=NN1C(=S)SCC#N)C

InChI

InChI=1S/C8H9N3S2/c1-6-5-7(2)11(10-6)8(12)13-4-3-9/h5H,4H2,1-2H3

InChIKey

OMTFYPHYESIDFH-UHFFFAOYSA-N

Compound name

cyanomethyl 3,5-dimethylpyrazole-1-carbodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 242
Patents: 211.02379 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]+	212.03107	147.5
[M+Na]+	234.01301	159.5
[M-H]-	210.01651	149.7
[M+NH4]+	229.05761	165.1
[M+K]+	249.98695	156.6
[M+H-H2O]+	194.02105	134.8
[M+HCOO]-	256.02199	155.9
[M+CH3COO]-	270.03764	196.3
[M+Na-2H]-	231.99846	145.5
[M]+	211.02324	145.9
[M]-	211.02434	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe