CID 165499249

En300-1145876

Structural Information

Molecular Formula
C10H6ClIN2O2
SMILES
C1=CC(=C(C=C1Cl)N2C=CC(=N2)C(=O)O)I
InChI
InChI=1S/C10H6ClIN2O2/c11-6-1-2-7(12)9(5-6)14-4-3-8(13-14)10(15)16/h1-5H,(H,15,16)
InChIKey
NCJKQLOWQDLGIB-UHFFFAOYSA-N
Compound name
1-(5-chloro-2-iodophenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.91626 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.92354 151.9
[M+Na]+ 370.90548 155.6
[M-H]- 346.90898 148.5
[M+NH4]+ 365.95008 164.1
[M+K]+ 386.87942 156.6
[M+H-H2O]+ 330.91352 141.5
[M+HCOO]- 392.91446 164.3
[M+CH3COO]- 406.93011 195.0
[M+Na-2H]- 368.89093 143.6
[M]+ 347.91571 151.6
[M]- 347.91681 151.6
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.