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

14
Patents

269.9654 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.972676 135.4
[M+Na]+ 292.954618 137.8
[M-H]- 268.958124 132.6
[M+NH4]+ 287.999223 150.2
[M+K]+ 308.928558 140.6
[M+H-H2O]+ 252.962660 124.1
[M+HCOO]- 314.963601 154.3
[M+CH3COO]- 328.979251 145.2
[M+Na-2H]- 290.940066 130.9
[M]+ 269.96485142 132.5
[M]- 269.96594858 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