CID 326788

1008081-01-3

Structural Information

Molecular Formula
C16H18N2O3
SMILES
CC(=O)N1C(CC2=C(C1(C)C)NC3=CC=CC=C23)C(=O)O
InChI
InChI=1S/C16H18N2O3/c1-9(19)18-13(15(20)21)8-11-10-6-4-5-7-12(10)17-14(11)16(18,2)3/h4-7,13,17H,8H2,1-3H3,(H,20,21)
InChIKey
JOMSVTQPEFGELV-UHFFFAOYSA-N
Compound name
2-acetyl-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

286.13174 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.139016 166.2
[M+Na]+ 309.120958 175.9
[M-H]- 285.124464 167.1
[M+NH4]+ 304.165563 184.3
[M+K]+ 325.094898 171.0
[M+H-H2O]+ 269.129000 160.0
[M+HCOO]- 331.129941 180.7
[M+CH3COO]- 345.145591 198.3
[M+Na-2H]- 307.106406 168.5
[M]+ 286.13119142 166.4
[M]- 286.13228858 166.4
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

No patent data available for this compound.