CID 170910133

2955708-62-8

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]+ 278.998876 137.4
[M+Na]+ 300.980818 139.8
[M-H]- 276.984324 131.9
[M+NH4]+ 296.025423 153.4
[M+K]+ 316.954758 143.9
[M+H-H2O]+ 260.988860 128.1
[M+HCOO]- 322.989801 150.4
[M+CH3COO]- 337.005451 146.4
[M+Na-2H]- 298.966266 132.7
[M]+ 277.99105142 133.6
[M]- 277.99214858 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.