CID 165466317

En300-768231

Structural Information

Molecular Formula
C10H15IN2O2
SMILES
CCOC(=O)C1=NNC(=C1I)CC(C)C
InChI
InChI=1S/C10H15IN2O2/c1-4-15-10(14)9-8(11)7(12-13-9)5-6(2)3/h6H,4-5H2,1-3H3,(H,12,13)
InChIKey
PLLPNIZDCBZANX-UHFFFAOYSA-N
Compound name
ethyl 4-iodo-5-(2-methylpropyl)-1H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.01782 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.02510 156.4
[M+Na]+ 345.00704 157.2
[M-H]- 321.01054 149.6
[M+NH4]+ 340.05164 169.1
[M+K]+ 360.98098 161.1
[M+H-H2O]+ 305.01508 146.1
[M+HCOO]- 367.01602 170.8
[M+CH3COO]- 381.03167 194.7
[M+Na-2H]- 342.99249 145.3
[M]+ 322.01727 155.6
[M]- 322.01837 155.6
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.