CID 44629976

Dithieno[3,2-b:2',3'-d]thiophene-2-boronic acid (contains varying amounts of anhydride)

Structural Information

Molecular Formula
C8H5BO2S3
SMILES
B(C1=CC2=C(S1)C3=C(S2)C=CS3)(O)O
InChI
InChI=1S/C8H5BO2S3/c10-9(11)6-3-5-8(14-6)7-4(13-5)1-2-12-7/h1-3,10-11H
InChIKey
NCQLXXAFCGRZLW-UHFFFAOYSA-N
Compound name
3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

239.95447 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.96175 148.4
[M+Na]+ 262.94369 162.9
[M-H]- 238.94719 153.4
[M+NH4]+ 257.98829 173.7
[M+K]+ 278.91763 158.2
[M+H-H2O]+ 222.95173 148.1
[M+HCOO]- 284.95267 158.7
[M+CH3COO]- 298.96832 162.6
[M+Na-2H]- 260.92914 149.1
[M]+ 239.95392 155.6
[M]- 239.95502 155.6
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