CID 110423

Ns00061745

Structural Information

Molecular Formula
C15H10O7S3
SMILES
C1=CC(=CC=C1C=C2C(=O)C3=C(S2)C=C(C=C3)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C15H10O7S3/c16-15-12-6-5-11(25(20,21)22)8-13(12)23-14(15)7-9-1-3-10(4-2-9)24(17,18)19/h1-8H,(H,17,18,19)(H,20,21,22)
InChIKey
HFNVTAIITUKJQM-UHFFFAOYSA-N
Compound name
3-oxo-2-[(4-sulfophenyl)methylidene]-1-benzothiophene-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

397.95886 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.966136 190.5
[M+Na]+ 420.948078 199.2
[M-H]- 396.951584 194.2
[M+NH4]+ 415.992683 203.0
[M+K]+ 436.922018 191.7
[M+H-H2O]+ 380.956120 186.4
[M+HCOO]- 442.957061 194.1
[M+CH3COO]- 456.972711 207.0
[M+Na-2H]- 418.933526 194.3
[M]+ 397.95831142 193.8
[M]- 397.95940858 193.8
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.