CID 6114879

Einecs 266-141-7

Structural Information

Molecular Formula
C15H10O7S3
SMILES
C1=CC=C2C(=C1)C(=O)/C(=C\C3=C(C=C(C=C3)S(=O)(=O)O)S(=O)(=O)O)/S2
InChI
InChI=1S/C15H10O7S3/c16-15-11-3-1-2-4-12(11)23-13(15)7-9-5-6-10(24(17,18)19)8-14(9)25(20,21)22/h1-8H,(H,17,18,19)(H,20,21,22)/b13-7+
InChIKey
MCNCBVBQRKSUKQ-NTUHNPAUSA-N
Compound name
4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
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]+ 398.96614 190.5
[M+Na]+ 420.94808 199.2
[M-H]- 396.95158 194.2
[M+NH4]+ 415.99268 203.0
[M+K]+ 436.92202 191.7
[M+H-H2O]+ 380.95612 186.4
[M+HCOO]- 442.95706 194.1
[M+CH3COO]- 456.97271 207.0
[M+Na-2H]- 418.93353 194.3
[M]+ 397.95831 193.8
[M]- 397.95941 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.