CID 992586

Umi-77

Structural Information

Molecular Formula
C18H14BrNO5S2
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)SCC(=O)O)NS(=O)(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H14BrNO5S2/c19-11-5-7-12(8-6-11)27(24,25)20-15-9-16(26-10-17(21)22)18(23)14-4-2-1-3-13(14)15/h1-9,20,23H,10H2,(H,21,22)
InChIKey
WUGANDSUVKXMEC-UHFFFAOYSA-N
Compound name
2-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

30
References

268
Patents

466.94968 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.95696 177.9
[M+Na]+ 489.93890 187.7
[M-H]- 465.94240 184.3
[M+NH4]+ 484.98350 189.8
[M+K]+ 505.91284 173.3
[M+H-H2O]+ 449.94694 177.0
[M+HCOO]- 511.94788 185.3
[M+CH3COO]- 525.96353 221.9
[M+Na-2H]- 487.92435 184.1
[M]+ 466.94913 199.3
[M]- 466.95023 199.3
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