CID 165738905

2361634-63-9

Structural Information

Molecular Formula
C13H15IN2O3
SMILES
COCN1C=C(C=N1)C2=CC(=C(C=C2)I)OCOC
InChI
InChI=1S/C13H15IN2O3/c1-17-8-16-7-11(6-15-16)10-3-4-12(14)13(5-10)19-9-18-2/h3-7H,8-9H2,1-2H3
InChIKey
CGUDHAKNFZMOHR-UHFFFAOYSA-N
Compound name
4-[4-iodo-3-(methoxymethoxy)phenyl]-1-(methoxymethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.01273 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.02001 166.5
[M+Na]+ 397.00195 168.5
[M-H]- 373.00545 163.8
[M+NH4]+ 392.04655 177.5
[M+K]+ 412.97589 171.9
[M+H-H2O]+ 357.00999 154.3
[M+HCOO]- 419.01093 184.5
[M+CH3COO]- 433.02658 204.1
[M+Na-2H]- 394.98740 158.2
[M]+ 374.01218 169.5
[M]- 374.01328 169.5
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.