CID 497105

1-(3-iodoprop-2-ynyl)pyrazole

Structural Information

Molecular Formula
C6H5IN2
SMILES
C1=CN(N=C1)CC#CI
InChI
InChI=1S/C6H5IN2/c7-3-1-5-9-6-2-4-8-9/h2,4,6H,5H2
InChIKey
PJJPOYUKTJMCKR-UHFFFAOYSA-N
Compound name
1-(3-iodoprop-2-ynyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

231.94975 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.95703 126.3
[M+Na]+ 254.93897 130.4
[M-H]- 230.94247 119.3
[M+NH4]+ 249.98357 140.5
[M+K]+ 270.91291 132.7
[M+H-H2O]+ 214.94701 110.2
[M+HCOO]- 276.94795 139.5
[M+CH3COO]- 290.96360 186.2
[M+Na-2H]- 252.92442 121.7
[M]+ 231.94920 118.8
[M]- 231.95030 118.8
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