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
1
Annotation Hits

0
References

13
Patents

490.92398 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.93126 209.1
[M+Na]+ 513.91320 214.3
[M-H]- 489.91670 211.2
[M+NH4]+ 508.95780 216.5
[M+K]+ 529.88714 207.3
[M+H-H2O]+ 473.92124 203.6
[M+HCOO]- 535.92218 204.1
[M+CH3COO]- 549.93783 227.8
[M+Na-2H]- 511.89865 220.4
[M]+ 490.92343 215.8
[M]- 490.92453 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