CID 14972074

3-iodo-1-phenyl-1h-pyrazole

Structural Information

Molecular Formula
C9H7IN2
SMILES
C1=CC=C(C=C1)N2C=CC(=N2)I
InChI
InChI=1S/C9H7IN2/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H
InChIKey
RJCCRXXUBFGPBW-UHFFFAOYSA-N
Compound name
3-iodo-1-phenylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

269.9654 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.97268 135.4
[M+Na]+ 292.95462 137.8
[M-H]- 268.95812 132.6
[M+NH4]+ 287.99922 150.2
[M+K]+ 308.92856 140.6
[M+H-H2O]+ 252.96266 124.1
[M+HCOO]- 314.96360 154.3
[M+CH3COO]- 328.97925 145.2
[M+Na-2H]- 290.94007 130.9
[M]+ 269.96485 132.5
[M]- 269.96595 132.5
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