CID 105265

1,3-benzenedisulfonic acid, 4-[(3-oxobenzo[b]thien-2(3h)-ylidene)methyl]-, dipotassium salt

Structural Information

Molecular Formula
C15H10O7S3
SMILES
C1=CC=C2C(=C1)C(=O)C(=CC3=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)
InChIKey
MCNCBVBQRKSUKQ-UHFFFAOYSA-N
Compound name
4-[(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 187.6
[M+Na]+ 420.94808 196.0
[M+NH4]+ 415.99268 192.5
[M+K]+ 436.92202 189.2
[M-H]- 396.95158 186.9
[M+Na-2H]- 418.93353 189.9
[M]+ 397.95831 189.8
[M]- 397.95941 189.8
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

patents stripe