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

11
Patents

293.08188 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.08916 166.1
[M+Na]+ 316.07110 177.5
[M-H]- 292.07460 170.3
[M+NH4]+ 311.11570 184.8
[M+K]+ 332.04504 172.8
[M+H-H2O]+ 276.07914 160.7
[M+HCOO]- 338.08008 183.2
[M+CH3COO]- 352.09573 200.5
[M+Na-2H]- 314.05655 169.9
[M]+ 293.08133 174.5
[M]- 293.08243 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