CID 978566

5-{[n-(4-iodophenyl)carbamoyl]methyl}naphthalenesulfinic acid

Structural Information

Molecular Formula
C18H14INO3S
SMILES
C1=CC(=C2C=CC=C(C2=C1)S(=O)O)CC(=O)NC3=CC=C(C=C3)I
InChI
InChI=1S/C18H14INO3S/c19-13-7-9-14(10-8-13)20-18(21)11-12-3-1-5-16-15(12)4-2-6-17(16)24(22)23/h1-10H,11H2,(H,20,21)(H,22,23)
InChIKey
QAHOENIAWVDYRH-UHFFFAOYSA-N
Compound name
5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.9739 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.98118 187.8
[M+Na]+ 473.96312 187.4
[M-H]- 449.96662 186.3
[M+NH4]+ 469.00772 196.4
[M+K]+ 489.93706 187.9
[M+H-H2O]+ 433.97116 176.1
[M+HCOO]- 495.97210 198.5
[M+CH3COO]- 509.98775 216.8
[M+Na-2H]- 471.94857 178.2
[M]+ 450.97335 186.4
[M]- 450.97445 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.