CID 57495

99304-35-5

Structural Information

Molecular Formula
C16H18BrNO4
SMILES
CCCC(=O)N1C2=C(C=C(C=C2)Br)C(C1=O)OC(=O)CCC
InChI
InChI=1S/C16H18BrNO4/c1-3-5-13(19)18-12-8-7-10(17)9-11(12)15(16(18)21)22-14(20)6-4-2/h7-9,15H,3-6H2,1-2H3
InChIKey
VKLDRHIHUFBZQW-UHFFFAOYSA-N
Compound name
(5-bromo-1-butanoyl-2-oxo-3H-indol-3-yl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.04193 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.04921 177.8
[M+Na]+ 390.03115 188.9
[M-H]- 366.03465 183.5
[M+NH4]+ 385.07575 195.9
[M+K]+ 406.00509 177.8
[M+H-H2O]+ 350.03919 177.1
[M+HCOO]- 412.04013 194.8
[M+CH3COO]- 426.05578 211.9
[M+Na-2H]- 388.01660 178.1
[M]+ 367.04138 200.6
[M]- 367.04248 200.6
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.