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 169.6
[M+Na]+ 364.00170 178.8
[M-H]- 340.00520 174.8
[M+NH4]+ 359.04630 185.3
[M+K]+ 379.97564 174.7
[M+H-H2O]+ 324.00974 164.6
[M+HCOO]- 386.01068 181.8
[M+CH3COO]- 400.02633 207.8
[M+Na-2H]- 361.98715 173.3
[M]+ 341.01193 177.5
[M]- 341.01303 177.5
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