CID 115184

Dihydro-dids

Structural Information

Molecular Formula
C16H12N2O6S4
SMILES
C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)CCC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O
InChI
InChI=1S/C16H12N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h3-8H,1-2H2,(H,19,20,21)(H,22,23,24)
InChIKey
AXGKYURDYTXCAG-UHFFFAOYSA-N
Compound name
5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

127
References

3036
Patents

455.95782 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.96510 207.9
[M+Na]+ 478.94704 213.7
[M-H]- 454.95054 210.1
[M+NH4]+ 473.99164 214.4
[M+K]+ 494.92098 200.9
[M+H-H2O]+ 438.95508 199.1
[M+HCOO]- 500.95602 209.3
[M+CH3COO]- 514.97167 226.1
[M+Na-2H]- 476.93249 212.3
[M]+ 455.95727 207.6
[M]- 455.95837 207.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe