CID 384836

Nsc675354

Structural Information

Molecular Formula
C12H18N2O7S3
SMILES
CS(=O)(=O)NC1=CC2=C(C=C1)C(CN2S(=O)(=O)C)COS(=O)(=O)C
InChI
InChI=1S/C12H18N2O7S3/c1-22(15,16)13-10-4-5-11-9(8-21-24(3,19)20)7-14(12(11)6-10)23(2,17)18/h4-6,9,13H,7-8H2,1-3H3
InChIKey
HUJGJFIBCZYFIW-UHFFFAOYSA-N
Compound name
[6-(methanesulfonamido)-1-methylsulfonyl-2,3-dihydroindol-3-yl]methyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.02762 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.03490 191.4
[M+Na]+ 421.01684 198.7
[M-H]- 397.02034 192.7
[M+NH4]+ 416.06144 203.4
[M+K]+ 436.99078 193.5
[M+H-H2O]+ 381.02488 186.7
[M+HCOO]- 443.02582 195.1
[M+CH3COO]- 457.04147 213.7
[M+Na-2H]- 419.00229 197.2
[M]+ 398.02707 197.6
[M]- 398.02817 197.6
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

No patent data available for this compound.