CID 94125

58596-09-1

Structural Information

Molecular Formula
C14H12ClNO5S
SMILES
CC(=O)NC1=CC=CC2=C1C=CC(=C2OC(=O)C)S(=O)(=O)Cl
InChI
InChI=1S/C14H12ClNO5S/c1-8(17)16-12-5-3-4-11-10(12)6-7-13(22(15,19)20)14(11)21-9(2)18/h3-7H,1-2H3,(H,16,17)
InChIKey
GCTZQGUIBACLJL-UHFFFAOYSA-N
Compound name
(5-acetamido-2-chlorosulfonylnaphthalen-1-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

341.01248 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.01976 172.0
[M+Na]+ 364.00170 183.5
[M+NH4]+ 359.04630 178.2
[M+K]+ 379.97564 177.0
[M-H]- 340.00520 172.3
[M+Na-2H]- 361.98715 176.2
[M]+ 341.01193 174.3
[M]- 341.01303 174.3
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

patents stripe