CID 51342216

1-(2,2-diethoxyethyl)-4-iodo-1h-pyrazole

Structural Information

Molecular Formula
C9H15IN2O2
SMILES
CCOC(CN1C=C(C=N1)I)OCC
InChI
InChI=1S/C9H15IN2O2/c1-3-13-9(14-4-2)7-12-6-8(10)5-11-12/h5-6,9H,3-4,7H2,1-2H3
InChIKey
QDBACASHPVZVQK-UHFFFAOYSA-N
Compound name
1-(2,2-diethoxyethyl)-4-iodopyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.01782 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.02510 152.9
[M+Na]+ 333.00704 153.5
[M-H]- 309.01054 146.8
[M+NH4]+ 328.05164 166.4
[M+K]+ 348.98098 158.5
[M+H-H2O]+ 293.01508 141.9
[M+HCOO]- 355.01602 169.7
[M+CH3COO]- 369.03167 193.8
[M+Na-2H]- 330.99249 144.4
[M]+ 310.01727 154.5
[M]- 310.01837 154.5
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

No patent data available for this compound.