CID 273386

Methyl 4-(triphenylphosphoranylidene)acetoacetate

Structural Information

Molecular Formula
C23H21O3P
SMILES
COC(=O)CC(=O)C=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C23H21O3P/c1-26-23(25)17-19(24)18-27(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,18H,17H2,1H3
InChIKey
ZXAIAXRMRNCCHC-UHFFFAOYSA-N
Compound name
methyl 3-oxo-4-(triphenyl-lambda5-phosphanylidene)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

376.12283 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.13011 193.1
[M+Na]+ 399.11205 196.6
[M-H]- 375.11555 200.4
[M+NH4]+ 394.15665 203.9
[M+K]+ 415.08599 191.7
[M+H-H2O]+ 359.12009 180.9
[M+HCOO]- 421.12103 217.9
[M+CH3COO]- 435.13668 216.1
[M+Na-2H]- 397.09750 192.7
[M]+ 376.12228 193.3
[M]- 376.12338 193.3
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

patents stripe