CID 16232

2-(n4-acetylsulfanilamido)ethyl iodoacetate

Structural Information

Molecular Formula
C12H15IN2O5S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCOC(=O)CI
InChI
InChI=1S/C12H15IN2O5S/c1-9(16)15-10-2-4-11(5-3-10)21(18,19)14-6-7-20-12(17)8-13/h2-5,14H,6-8H2,1H3,(H,15,16)
InChIKey
UGPXPLCGCCAFQG-UHFFFAOYSA-N
Compound name
2-[(4-acetamidophenyl)sulfonylamino]ethyl 2-iodoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.97464 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.98192 189.6
[M+Na]+ 448.96386 187.5
[M-H]- 424.96736 185.7
[M+NH4]+ 444.00846 198.4
[M+K]+ 464.93780 190.8
[M+H-H2O]+ 408.97190 178.2
[M+HCOO]- 470.97284 202.3
[M+CH3COO]- 484.98849 213.0
[M+Na-2H]- 446.94931 179.0
[M]+ 425.97409 190.6
[M]- 425.97519 190.6
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.