CID 252681

91330-22-2

Structural Information

Molecular Formula
C12H8INO5
SMILES
C1=CC2=C(C=C1NC(=O)CI)C=C(C(=O)O2)C(=O)O
InChI
InChI=1S/C12H8INO5/c13-5-10(15)14-7-1-2-9-6(3-7)4-8(11(16)17)12(18)19-9/h1-4H,5H2,(H,14,15)(H,16,17)
InChIKey
YONNYWHCUUIWFA-UHFFFAOYSA-N
Compound name
6-[(2-iodoacetyl)amino]-2-oxochromene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.94473 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.95201 167.3
[M+Na]+ 395.93395 168.6
[M-H]- 371.93745 164.6
[M+NH4]+ 390.97855 177.7
[M+K]+ 411.90789 173.1
[M+H-H2O]+ 355.94199 156.8
[M+HCOO]- 417.94293 183.3
[M+CH3COO]- 431.95858 203.9
[M+Na-2H]- 393.91940 160.6
[M]+ 372.94418 167.1
[M]- 372.94528 167.1
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.