CID 45790259

3-iodo-1h-indazole-5-carbaldehyde

Structural Information

Molecular Formula
C8H5IN2O
SMILES
C1=CC2=NNC(=C2C=C1C=O)I
InChI
InChI=1S/C8H5IN2O/c9-8-6-3-5(4-12)1-2-7(6)10-11-8/h1-4H,(H,10,11)
InChIKey
STUWJSRMOZCBIX-UHFFFAOYSA-N
Compound name
3-iodo-2H-indazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

271.94467 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.951946 133.5
[M+Na]+ 294.933888 138.0
[M-H]- 270.937394 128.1
[M+NH4]+ 289.978493 149.1
[M+K]+ 310.907828 139.9
[M+H-H2O]+ 254.941930 123.6
[M+HCOO]- 316.942871 151.6
[M+CH3COO]- 330.958521 143.6
[M+Na-2H]- 292.919336 129.9
[M]+ 271.94412142 132.2
[M]- 271.94521858 132.2
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