CID 4300

N-(4-carbamimidoyl-3-choro-phenyl)-2-hydroxy-3-iodo-5-methyl-benzamide

Structural Information

Molecular Formula
C15H13ClIN3O2
SMILES
CC1=CC(=C(C(=C1)I)O)C(=O)NC2=CC(=C(C=C2)C(=N)N)Cl
InChI
InChI=1S/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)
InChIKey
QKGFTDAISIBIBV-UHFFFAOYSA-N
Compound name
N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

428.9741 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.98138 190.2
[M+Na]+ 451.96332 191.0
[M-H]- 427.96682 188.7
[M+NH4]+ 447.00792 199.1
[M+K]+ 467.93726 191.1
[M+H-H2O]+ 411.97136 179.7
[M+HCOO]- 473.97230 203.9
[M+CH3COO]- 487.98795 220.3
[M+Na-2H]- 449.94877 177.9
[M]+ 428.97355 186.4
[M]- 428.97465 186.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.