CID 5005613

49569-09-7

Structural Information

Molecular Formula
C6H5I2NO
SMILES
CC1=C(NC(=C1I)C=O)I
InChI
InChI=1S/C6H5I2NO/c1-3-5(7)4(2-10)9-6(3)8/h2,9H,1H3
InChIKey
BVPOLHJTZMIGEV-UHFFFAOYSA-N
Compound name
3,5-diiodo-4-methyl-1H-pyrrole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

360.84607 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.85335 135.0
[M+Na]+ 383.83529 130.7
[M-H]- 359.83879 125.5
[M+NH4]+ 378.87989 145.6
[M+K]+ 399.80923 140.0
[M+H-H2O]+ 343.84333 124.3
[M+HCOO]- 405.84427 147.0
[M+CH3COO]- 419.85992 197.3
[M+Na-2H]- 381.82074 122.1
[M]+ 360.84552 130.7
[M]- 360.84662 130.7
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