CID 71307692

(4-iodo-1,3-dimethyl-1h-pyrazol-5-yl)methanol

Structural Information

Molecular Formula
C6H9IN2O
SMILES
CC1=NN(C(=C1I)CO)C
InChI
InChI=1S/C6H9IN2O/c1-4-6(7)5(3-10)9(2)8-4/h10H,3H2,1-2H3
InChIKey
FBUYLCVUXNTMHH-UHFFFAOYSA-N
Compound name
(4-iodo-2,5-dimethylpyrazol-3-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

251.97597 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.98325 133.9
[M+Na]+ 274.96519 137.5
[M-H]- 250.96869 127.8
[M+NH4]+ 270.00979 149.7
[M+K]+ 290.93913 141.5
[M+H-H2O]+ 234.97323 124.6
[M+HCOO]- 296.97417 151.1
[M+CH3COO]- 310.98982 182.4
[M+Na-2H]- 272.95064 126.5
[M]+ 251.97542 132.7
[M]- 251.97652 132.7
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