CID 165448453

En300-685095

Structural Information

Molecular Formula
C15H18BrNO5
SMILES
CC(C)(C)OC(=O)N1C(CC2=C(C=CC(=C21)Br)OC)C(=O)O
InChI
InChI=1S/C15H18BrNO5/c1-15(2,3)22-14(20)17-10(13(18)19)7-8-11(21-4)6-5-9(16)12(8)17/h5-6,10H,7H2,1-4H3,(H,18,19)
InChIKey
YZHBKLZLOIUKGS-UHFFFAOYSA-N
Compound name
7-bromo-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.03683 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.04411 178.4
[M+Na]+ 394.02605 189.3
[M-H]- 370.02955 183.3
[M+NH4]+ 389.07065 195.8
[M+K]+ 409.99999 179.3
[M+H-H2O]+ 354.03409 178.6
[M+HCOO]- 416.03503 192.8
[M+CH3COO]- 430.05068 209.5
[M+Na-2H]- 392.01150 180.0
[M]+ 371.03628 200.6
[M]- 371.03738 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.