CID 124514

93835-05-3

Structural Information

Molecular Formula
C16H16N2O2
SMILES
CC(C)(C)OC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
InChI
InChI=1S/C16H16N2O2/c1-16(2,3)20-15(19)13-8-11-10-6-4-5-7-12(10)18-14(11)9-17-13/h4-9,18H,1-3H3
InChIKey
FVFFDKKTXYVCCW-UHFFFAOYSA-N
Compound name
tert-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

48
References

58
Patents

268.1212 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.12848 163.7
[M+Na]+ 291.11042 173.5
[M-H]- 267.11392 165.9
[M+NH4]+ 286.15502 181.0
[M+K]+ 307.08436 168.8
[M+H-H2O]+ 251.11846 156.6
[M+HCOO]- 313.11940 181.5
[M+CH3COO]- 327.13505 195.4
[M+Na-2H]- 289.09587 170.3
[M]+ 268.12065 166.6
[M]- 268.12175 166.6
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