CID 14973491

141952-09-2

Structural Information

Molecular Formula
C12H9ClO4S
SMILES
COC(=O)C1=CC=CC2=C1C=CC=C2S(=O)(=O)Cl
InChI
InChI=1S/C12H9ClO4S/c1-17-12(14)10-6-2-5-9-8(10)4-3-7-11(9)18(13,15)16/h2-7H,1H3
InChIKey
CNFVMBKEYPEFQX-UHFFFAOYSA-N
Compound name
methyl 5-chlorosulfonylnaphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

283.991 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.998276 155.3
[M+Na]+ 306.980218 166.0
[M-H]- 282.983724 160.9
[M+NH4]+ 302.024823 173.9
[M+K]+ 322.954158 161.7
[M+H-H2O]+ 266.988260 150.8
[M+HCOO]- 328.989201 168.0
[M+CH3COO]- 343.004851 194.0
[M+Na-2H]- 304.965666 160.7
[M]+ 283.99045142 162.8
[M]- 283.99154858 162.8
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