CID 170910133

3-iodo-6,6-dimethyl-2h,4h,6h,7h-pyrano[4,3-c]pyrazole

Structural Information

Molecular Formula
C8H11IN2O
SMILES
CC1(CC2=C(CO1)C(=NN2)I)C
InChI
InChI=1S/C8H11IN2O/c1-8(2)3-6-5(4-12-8)7(9)11-10-6/h3-4H2,1-2H3,(H,10,11)
InChIKey
COQWWSFCLBUQCU-UHFFFAOYSA-N
Compound name
3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.9916 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.99888 137.4
[M+Na]+ 300.98082 139.8
[M-H]- 276.98432 131.9
[M+NH4]+ 296.02542 153.4
[M+K]+ 316.95476 143.9
[M+H-H2O]+ 260.98886 128.1
[M+HCOO]- 322.98980 150.4
[M+CH3COO]- 337.00545 146.4
[M+Na-2H]- 298.96627 132.7
[M]+ 277.99105 133.6
[M]- 277.99215 133.6
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.