CID 79751

Baludon

Structural Information

Molecular Formula
C16H20N2O8S3
SMILES
C1=CC(=CC=C1NCCS(=O)(=O)O)S(=O)(=O)C2=CC=C(C=C2)NCCS(=O)(=O)O
InChI
InChI=1S/C16H20N2O8S3/c19-27(20,21)11-9-17-13-1-5-15(6-2-13)29(25,26)16-7-3-14(4-8-16)18-10-12-28(22,23)24/h1-8,17-18H,9-12H2,(H,19,20,21)(H,22,23,24)
InChIKey
CDNHEXKQOLJHAL-UHFFFAOYSA-N
Compound name
2-[4-[4-(2-sulfoethylamino)phenyl]sulfonylanilino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.03818 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.04546 202.7
[M+Na]+ 487.02740 205.6
[M-H]- 463.03090 203.2
[M+NH4]+ 482.07200 207.6
[M+K]+ 503.00134 197.4
[M+H-H2O]+ 447.03544 194.3
[M+HCOO]- 509.03638 206.4
[M+CH3COO]- 523.05203 222.7
[M+Na-2H]- 485.01285 210.4
[M]+ 464.03763 204.4
[M]- 464.03873 204.4
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.