CID 17750224

1-boc-4-iodopyrazole

Structural Information

Molecular Formula
C8H11IN2O2
SMILES
CC(C)(C)OC(=O)N1C=C(C=N1)I
InChI
InChI=1S/C8H11IN2O2/c1-8(2,3)13-7(12)11-5-6(9)4-10-11/h4-5H,1-3H3
InChIKey
WRCRIGRVTPLDDD-UHFFFAOYSA-N
Compound name
tert-butyl 4-iodopyrazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

293.98654 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.99382 147.3
[M+Na]+ 316.97576 149.4
[M-H]- 292.97926 142.1
[M+NH4]+ 312.02036 161.8
[M+K]+ 332.94970 154.5
[M+H-H2O]+ 276.98380 137.6
[M+HCOO]- 338.98474 163.3
[M+CH3COO]- 353.00039 188.6
[M+Na-2H]- 314.96121 140.3
[M]+ 293.98599 147.3
[M]- 293.98709 147.3
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