CID 72191522

1481631-51-9

Structural Information

Molecular Formula
C16H19NO4
SMILES
CC1=CC(=C(C2=C1N(C=C2)C(=O)OC(C)(C)C)C=O)OC
InChI
InChI=1S/C16H19NO4/c1-10-8-13(20-5)12(9-18)11-6-7-17(14(10)11)15(19)21-16(2,3)4/h6-9H,1-5H3
InChIKey
GCQVVLKDJOMDOY-UHFFFAOYSA-N
Compound name
tert-butyl 4-formyl-5-methoxy-7-methylindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

289.1314 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.138676 166.1
[M+Na]+ 312.120618 177.0
[M-H]- 288.124124 170.7
[M+NH4]+ 307.165223 184.4
[M+K]+ 328.094558 174.7
[M+H-H2O]+ 272.128660 160.3
[M+HCOO]- 334.129601 187.7
[M+CH3COO]- 348.145251 202.6
[M+Na-2H]- 310.106066 169.5
[M]+ 289.13085142 174.6
[M]- 289.13194858 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe