CID 60136681

1354705-77-3

Structural Information

Molecular Formula

C₆H₇F₂IN₂

SMILES

CC1=NN(C=C1I)CC(F)F

InChI

InChI=1S/C6H7F2IN2/c1-4-5(9)2-11(10-4)3-6(7)8/h2,6H,3H2,1H3

InChIKey

HSBLRXBIPNCFGK-UHFFFAOYSA-N

Compound name

1-(2,2-difluoroethyl)-4-iodo-3-methylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 271.9622 Da
Monoisotopic Mass: 2.1
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]+	272.96948	131.8
[M+Na]+	294.95142	134.9
[M-H]-	270.95492	124.1
[M+NH4]+	289.99602	147.1
[M+K]+	310.92536	138.9
[M+H-H2O]+	254.95946	120.4
[M+HCOO]-	316.96040	147.4
[M+CH3COO]-	330.97605	187.9
[M+Na-2H]-	292.93687	123.8
[M]+	271.96165	128.1
[M]-	271.96275	128.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe