CID 51034230

1-(3-iodo-1-isopropyl-1h-pyrazol-4-yl)ethanone

Structural Information

Molecular Formula
C8H11IN2O
SMILES
CC(C)N1C=C(C(=N1)I)C(=O)C
InChI
InChI=1S/C8H11IN2O/c1-5(2)11-4-7(6(3)12)8(9)10-11/h4-5H,1-3H3
InChIKey
ALVXXWPPAVGXHP-UHFFFAOYSA-N
Compound name
1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

41
Patents

277.9916 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.998876 140.4
[M+Na]+ 300.980818 142.5
[M-H]- 276.984324 135.2
[M+NH4]+ 296.025423 155.4
[M+K]+ 316.954758 147.2
[M+H-H2O]+ 260.988860 130.5
[M+HCOO]- 322.989801 156.8
[M+CH3COO]- 337.005451 190.2
[M+Na-2H]- 298.966266 131.0
[M]+ 277.99105142 139.5
[M]- 277.99214858 139.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe