CID 2734382

1-thianthrenylboronic acid (contains varying amounts of anhydride)

Structural Information

Molecular Formula
C12H9BO2S2
SMILES
B(C1=C2C(=CC=C1)SC3=CC=CC=C3S2)(O)O
InChI
InChI=1S/C12H9BO2S2/c14-13(15)8-4-3-7-11-12(8)17-10-6-2-1-5-9(10)16-11/h1-7,14-15H
InChIKey
FZEWPLIHPXGNTB-UHFFFAOYSA-N
Compound name
thianthren-1-ylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

534
Patents

260.0137 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02098 145.9
[M+Na]+ 283.00292 154.1
[M-H]- 259.00642 148.1
[M+NH4]+ 278.04752 164.2
[M+K]+ 298.97686 148.2
[M+H-H2O]+ 243.01096 141.3
[M+HCOO]- 305.01190 153.6
[M+CH3COO]- 319.02755 157.1
[M+Na-2H]- 280.98837 151.2
[M]+ 260.01315 146.6
[M]- 260.01425 146.6
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