CID 494143

(1,3-benzodioxol-5-ylmethyl)triphenylphosphonium chloride

Structural Information

Molecular Formula
C26H22O2P
SMILES
C1OC2=C(O1)C=C(C=C2)C[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C26H22O2P/c1-4-10-22(11-5-1)29(23-12-6-2-7-13-23,24-14-8-3-9-15-24)19-21-16-17-25-26(18-21)28-20-27-25/h1-18H,19-20H2/q+1
InChIKey
OYFHVWKIGXBLGF-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-ylmethyl(triphenyl)phosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

397.13574 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.14302 203.5
[M+Na]+ 420.12496 207.4
[M-H]- 396.12846 216.0
[M+NH4]+ 415.16956 212.9
[M+K]+ 436.09890 198.4
[M+H-H2O]+ 380.13300 193.6
[M+HCOO]- 442.13394 225.9
[M+CH3COO]- 456.14959 214.4
[M+Na-2H]- 418.11041 206.8
[M]+ 397.13519 201.7
[M]- 397.13629 201.7
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