CID 14573935

3-iodo-5-methyl-1h-pyrazole

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1)I

InChI

InChI=1S/C4H5IN2/c1-3-2-4(5)7-6-3/h2H,1H3,(H,6,7)

InChIKey

SOPCMQAOTNXTBK-UHFFFAOYSA-N

Compound name

3-iodo-5-methyl-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 207.94975 Da
Monoisotopic Mass: 1.3
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]+	208.95703	121.9
[M+Na]+	230.93897	124.6
[M-H]-	206.94247	115.3
[M+NH4]+	225.98357	138.8
[M+K]+	246.91291	128.8
[M+H-H2O]+	190.94701	112.5
[M+HCOO]-	252.94795	139.6
[M+CH3COO]-	266.96360	172.7
[M+Na-2H]-	228.92442	116.9
[M]+	207.94920	118.0
[M]-	207.95030	118.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe