CID 4372074

13-chloro-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

Structural Information

Molecular Formula
C20H12ClO2P
SMILES
C1=CC=C2C(=C1)C=CC3=C2C4=C(C=CC5=CC=CC=C54)OP(O3)Cl
InChI
InChI=1S/C20H12ClO2P/c21-24-22-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)23-24/h1-12H
InChIKey
OVSINNBCLPSKAZ-UHFFFAOYSA-N
Compound name
13-chloro-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

350.02634 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.03362 179.2
[M+Na]+ 373.01556 193.1
[M-H]- 349.01906 188.8
[M+NH4]+ 368.06016 195.0
[M+K]+ 388.98950 191.9
[M+H-H2O]+ 333.02360 171.8
[M+HCOO]- 395.02454 200.0
[M+CH3COO]- 409.04019 192.0
[M+Na-2H]- 371.00101 187.3
[M]+ 350.02579 185.4
[M]- 350.02689 185.4
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