CID 14821433

133950-77-3

Structural Information

Molecular Formula
C17H21BrClNO2
SMILES
CCCCCCCCC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl
InChI
InChI=1S/C17H21BrClNO2/c1-2-3-4-5-6-7-8-15(21)22-14-11-20-13-10-9-12(18)17(19)16(13)14/h9-11,20H,2-8H2,1H3
InChIKey
WLSCZNTXZOTUFQ-UHFFFAOYSA-N
Compound name
(5-bromo-4-chloro-1H-indol-3-yl) nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

385.04443 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.05171 184.0
[M+Na]+ 408.03365 196.4
[M-H]- 384.03715 188.5
[M+NH4]+ 403.07825 202.0
[M+K]+ 424.00759 181.5
[M+H-H2O]+ 368.04169 183.6
[M+HCOO]- 430.04263 197.9
[M+CH3COO]- 444.05828 211.3
[M+Na-2H]- 406.01910 186.2
[M]+ 385.04388 209.0
[M]- 385.04498 209.0
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

patents stripe