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 184.6
[M+Na]+ 461.92462 193.4
[M-H]- 437.92812 189.4
[M+NH4]+ 456.96922 196.7
[M+K]+ 477.89856 188.4
[M+H-H2O]+ 421.93266 181.5
[M+HCOO]- 483.93360 185.9
[M+CH3COO]- 497.94925 220.6
[M+Na-2H]- 459.91007 189.0
[M]+ 438.93485 195.4
[M]- 438.93595 195.4
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.