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

8
Patents

265.95523 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.96251 136.0
[M+Na]+ 288.94445 139.6
[M-H]- 264.94795 130.1
[M+NH4]+ 283.98905 151.1
[M+K]+ 304.91839 143.9
[M+H-H2O]+ 248.95249 126.8
[M+HCOO]- 310.95343 152.7
[M+CH3COO]- 324.96908 184.3
[M+Na-2H]- 286.92990 127.6
[M]+ 265.95468 135.0
[M]- 265.95578 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