CID 96705

31121-37-6

Structural Information

Molecular Formula
C14H13O2PS
SMILES
CC1=CC2=C(C=C1)SC3=C(P2(=O)O)C=C(C=C3)C
InChI
InChI=1S/C14H13O2PS/c1-9-3-5-13-11(7-9)17(15,16)12-8-10(2)4-6-14(12)18-13/h3-8H,1-2H3,(H,15,16)
InChIKey
USFVUQLEAMXHAQ-UHFFFAOYSA-N
Compound name
10-hydroxy-2,8-dimethylbenzo[b][1,4]benzothiaphosphinine 10-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.03738 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.04466 154.2
[M+Na]+ 299.02660 164.7
[M-H]- 275.03010 157.9
[M+NH4]+ 294.07120 175.4
[M+K]+ 315.00054 159.9
[M+H-H2O]+ 259.03464 146.2
[M+HCOO]- 321.03558 174.6
[M+CH3COO]- 335.05123 197.5
[M+Na-2H]- 297.01205 157.0
[M]+ 276.03683 157.5
[M]- 276.03793 157.5
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

No patent data available for this compound.