CID 119053457

1-ethyl-5-iodo-3-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C6H6F3IN2
SMILES
CCN1C(=CC(=N1)C(F)(F)F)I
InChI
InChI=1S/C6H6F3IN2/c1-2-12-5(10)3-4(11-12)6(7,8)9/h3H,2H2,1H3
InChIKey
YFFUPMSUBMIWTR-UHFFFAOYSA-N
Compound name
1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

289.9528 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.96008 135.1
[M+Na]+ 312.94202 138.9
[M-H]- 288.94552 126.3
[M+NH4]+ 307.98662 149.9
[M+K]+ 328.91596 142.5
[M+H-H2O]+ 272.95006 123.3
[M+HCOO]- 334.95100 149.1
[M+CH3COO]- 348.96665 189.4
[M+Na-2H]- 310.92747 128.2
[M]+ 289.95225 130.2
[M]- 289.95335 130.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe