CID 3085279

63870-52-0

Structural Information

Molecular Formula
C14H11Cl2NO7S2
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)Cl)C=C(C=C2OC(=O)C)S(=O)(=O)Cl
InChI
InChI=1S/C14H11Cl2NO7S2/c1-7(18)17-12-5-10(25(15,20)21)3-9-4-11(26(16,22)23)6-13(14(9)12)24-8(2)19/h3-6H,1-2H3,(H,17,18)
InChIKey
NCIHDHOLVYAWTA-UHFFFAOYSA-N
Compound name
[8-acetamido-3,6-bis(chlorosulfonyl)naphthalen-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.9354 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.94268 194.8
[M+Na]+ 461.92462 204.6
[M+NH4]+ 456.96922 199.1
[M+K]+ 477.89856 197.6
[M-H]- 437.92812 193.0
[M+Na-2H]- 459.91007 196.9
[M]+ 438.93485 196.9
[M]- 438.93595 196.9
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.