CID 3032770

Broparestrol

Structural Information

Molecular Formula
C22H19Br
SMILES
CCC1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\Br)/C3=CC=CC=C3
InChI
InChI=1S/C22H19Br/c1-2-17-13-15-19(16-14-17)21(18-9-5-3-6-10-18)22(23)20-11-7-4-8-12-20/h3-16H,2H2,1H3/b22-21-
InChIKey
OQCYTSHIQNPJIC-DQRAZIAOSA-N
Compound name
1-[(Z)-2-bromo-1,2-diphenylethenyl]-4-ethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

104
Patents

362.06702 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.074296 182.7
[M+Na]+ 385.056238 190.4
[M-H]- 361.059744 193.5
[M+NH4]+ 380.100843 198.2
[M+K]+ 401.030178 177.1
[M+H-H2O]+ 345.064280 180.7
[M+HCOO]- 407.065221 201.3
[M+CH3COO]- 421.080871 194.5
[M+Na-2H]- 383.041686 186.2
[M]+ 362.06647142 198.8
[M]- 362.06756858 198.8
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