CID 90283

Dimethyl 3,3'-(iminodisulfonyl)dibenzoate

Structural Information

Molecular Formula
C16H15NO8S2
SMILES
COC(=O)C1=CC(=CC=C1)S(=O)(=O)NS(=O)(=O)C2=CC=CC(=C2)C(=O)OC
InChI
InChI=1S/C16H15NO8S2/c1-24-15(18)11-5-3-7-13(9-11)26(20,21)17-27(22,23)14-8-4-6-12(10-14)16(19)25-2/h3-10,17H,1-2H3
InChIKey
PZEGPNRDFAKEMO-UHFFFAOYSA-N
Compound name
methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

413.0239 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.03118 190.4
[M+Na]+ 436.01312 196.0
[M-H]- 412.01662 196.2
[M+NH4]+ 431.05772 199.8
[M+K]+ 451.98706 192.6
[M+H-H2O]+ 396.02116 182.3
[M+HCOO]- 458.02210 201.6
[M+CH3COO]- 472.03775 216.9
[M+Na-2H]- 433.99857 194.3
[M]+ 413.02335 197.3
[M]- 413.02445 197.3
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