CID 326945

Zes7j9buu3

Structural Information

Molecular Formula
C21H13O6P
SMILES
C1=CC=C2C(=C1)C(=O)OP23(C4=CC=CC=C4C(=O)O3)C5=CC=CC=C5C(=O)O
InChI
InChI=1S/C21H13O6P/c22-19(23)13-7-1-4-10-16(13)28(17-11-5-2-8-14(17)20(24)26-28)18-12-6-3-9-15(18)21(25)27-28/h1-12H,(H,22,23)
InChIKey
KGCDZMDTGSWODN-UHFFFAOYSA-N
Compound name
2-(3,3'-dioxo-1,1'-spirobi[2,1lambda5-benzoxaphosphole]-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.04498 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.05226 183.5
[M+Na]+ 415.03420 191.7
[M-H]- 391.03770 193.9
[M+NH4]+ 410.07880 197.4
[M+K]+ 431.00814 189.9
[M+H-H2O]+ 375.04224 175.9
[M+HCOO]- 437.04318 206.3
[M+CH3COO]- 451.05883 194.8
[M+Na-2H]- 413.01965 182.0
[M]+ 392.04443 186.3
[M]- 392.04553 186.3
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.