CID 64429492

4-iodo-1-(prop-2-yn-1-yl)-1h-pyrazole

Structural Information

Molecular Formula
C6H5IN2
SMILES
C#CCN1C=C(C=N1)I
InChI
InChI=1S/C6H5IN2/c1-2-3-9-5-6(7)4-8-9/h1,4-5H,3H2
InChIKey
UXNMQPUJDJAVFH-UHFFFAOYSA-N
Compound name
4-iodo-1-prop-2-ynylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.94975 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.95703 125.1
[M+Na]+ 254.93897 129.9
[M-H]- 230.94247 118.5
[M+NH4]+ 249.98357 139.5
[M+K]+ 270.91291 132.3
[M+H-H2O]+ 214.94701 109.3
[M+HCOO]- 276.94795 138.3
[M+CH3COO]- 290.96360 187.7
[M+Na-2H]- 252.92442 120.0
[M]+ 231.94920 118.0
[M]- 231.95030 118.0
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

No patent data available for this compound.