CID 3079009

2h-1-benzopyran, 4-(4-(3-chloropropoxy)phenyl)-7-methoxy-2,2-dimethyl-3-phenyl-

Structural Information

Molecular Formula
C27H27ClO3
SMILES
CC1(C(=C(C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCCCl)C4=CC=CC=C4)C
InChI
InChI=1S/C27H27ClO3/c1-27(2)26(20-8-5-4-6-9-20)25(23-15-14-22(29-3)18-24(23)31-27)19-10-12-21(13-11-19)30-17-7-16-28/h4-6,8-15,18H,7,16-17H2,1-3H3
InChIKey
BIOQXYHXQAUGDU-UHFFFAOYSA-N
Compound name
4-[4-(3-chloropropoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenylchromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1649 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.17218 208.8
[M+Na]+ 457.15412 217.5
[M-H]- 433.15762 219.6
[M+NH4]+ 452.19872 220.8
[M+K]+ 473.12806 211.8
[M+H-H2O]+ 417.16216 198.2
[M+HCOO]- 479.16310 223.1
[M+CH3COO]- 493.17875 218.4
[M+Na-2H]- 455.13957 211.3
[M]+ 434.16435 216.0
[M]- 434.16545 216.0
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

No patent data available for this compound.