CID 57421936

905751-58-8

Structural Information

Molecular Formula

C₁₁H₁₁IN₂O

SMILES

COC1=CC=C(C=C1)CN2C=C(C=N2)I

InChI

InChI=1S/C11H11IN2O/c1-15-11-4-2-9(3-5-11)7-14-8-10(12)6-13-14/h2-6,8H,7H2,1H3

InChIKey

ZXNZREKRXQRZNP-UHFFFAOYSA-N

Compound name

4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 140
Patents: 313.9916 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	314.99888	149.0
[M+Na]+	336.98082	151.3
[M-H]-	312.98432	146.2
[M+NH4]+	332.02542	162.3
[M+K]+	352.95476	154.1
[M+H-H2O]+	296.98886	137.4
[M+HCOO]-	358.98980	167.4
[M+CH3COO]-	373.00545	193.6
[M+Na-2H]-	334.96627	142.6
[M]+	313.99105	148.4
[M]-	313.99215	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe