CID 57911028

Ethyl 2-(4-iodo-1h-pyrazol-1-yl)-2-methylpropanoate

Structural Information

Molecular Formula
C9H13IN2O2
SMILES
CCOC(=O)C(C)(C)N1C=C(C=N1)I
InChI
InChI=1S/C9H13IN2O2/c1-4-14-8(13)9(2,3)12-6-7(10)5-11-12/h5-6H,4H2,1-3H3
InChIKey
WERULGMHXOIZAH-UHFFFAOYSA-N
Compound name
ethyl 2-(4-iodopyrazol-1-yl)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

308.00217 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.00945 152.1
[M+Na]+ 330.99139 153.5
[M-H]- 306.99489 146.6
[M+NH4]+ 326.03599 165.8
[M+K]+ 346.96533 158.4
[M+H-H2O]+ 290.99943 142.0
[M+HCOO]- 353.00037 167.7
[M+CH3COO]- 367.01602 192.7
[M+Na-2H]- 328.97684 144.4
[M]+ 308.00162 152.5
[M]- 308.00272 152.5
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

patents stripe