CID 94121

2-naphthalenesulfonyl chloride, 5-[bis(methylsulfonyl)amino]-1-[(methylsulfonyl)oxy]-

Structural Information

Molecular Formula
C13H14ClNO9S4
SMILES
CS(=O)(=O)N(C1=CC=CC2=C1C=CC(=C2OS(=O)(=O)C)S(=O)(=O)Cl)S(=O)(=O)C
InChI
InChI=1S/C13H14ClNO9S4/c1-25(16,17)15(26(2,18)19)11-6-4-5-10-9(11)7-8-12(28(14,22)23)13(10)24-27(3,20)21/h4-8H,1-3H3
InChIKey
YRNVMLHKHZVDMQ-UHFFFAOYSA-N
Compound name
[5-[bis(methylsulfonyl)amino]-2-chlorosulfonylnaphthalen-1-yl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

490.92398 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.931256 209.1
[M+Na]+ 513.913198 214.3
[M-H]- 489.916704 211.2
[M+NH4]+ 508.957803 216.5
[M+K]+ 529.887138 207.3
[M+H-H2O]+ 473.921240 203.6
[M+HCOO]- 535.922181 204.1
[M+CH3COO]- 549.937831 227.8
[M+Na-2H]- 511.898646 220.4
[M]+ 490.92343142 215.8
[M]- 490.92452858 215.8
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