CID 86673814

1386456-63-8

Structural Information

Molecular Formula
C15H16ClNO3
SMILES
CC(C)(C)OC(=O)CN1C=C(C2=C1C=CC(=C2)Cl)C=O
InChI
InChI=1S/C15H16ClNO3/c1-15(2,3)20-14(19)8-17-7-10(9-18)12-6-11(16)4-5-13(12)17/h4-7,9H,8H2,1-3H3
InChIKey
HFIGTQYIVGVJIV-UHFFFAOYSA-N
Compound name
tert-butyl 2-(5-chloro-3-formylindol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

293.08188 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.089156 166.1
[M+Na]+ 316.071098 177.5
[M-H]- 292.074604 170.3
[M+NH4]+ 311.115703 184.8
[M+K]+ 332.045038 172.8
[M+H-H2O]+ 276.079140 160.7
[M+HCOO]- 338.080081 183.2
[M+CH3COO]- 352.095731 200.5
[M+Na-2H]- 314.056546 169.9
[M]+ 293.08133142 174.5
[M]- 293.08242858 174.5
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