CID 62269416

4-iodo-1,5-dimethyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C6H7IN2O2
SMILES
CC1=C(C(=NN1C)C(=O)O)I
InChI
InChI=1S/C6H7IN2O2/c1-3-4(7)5(6(10)11)8-9(3)2/h1-2H3,(H,10,11)
InChIKey
LLKCKWLAENNHOZ-UHFFFAOYSA-N
Compound name
4-iodo-1,5-dimethylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

265.95523 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.962506 136.0
[M+Na]+ 288.944448 139.6
[M-H]- 264.947954 130.1
[M+NH4]+ 283.989053 151.1
[M+K]+ 304.918388 143.9
[M+H-H2O]+ 248.952490 126.8
[M+HCOO]- 310.953431 152.7
[M+CH3COO]- 324.969081 184.3
[M+Na-2H]- 286.929896 127.6
[M]+ 265.95468142 135.0
[M]- 265.95577858 135.0
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