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]+ 287.13902 166.2
[M+Na]+ 309.12096 175.9
[M-H]- 285.12446 167.1
[M+NH4]+ 304.16556 184.3
[M+K]+ 325.09490 171.0
[M+H-H2O]+ 269.12900 160.0
[M+HCOO]- 331.12994 180.7
[M+CH3COO]- 345.14559 198.3
[M+Na-2H]- 307.10641 168.5
[M]+ 286.13119 166.4
[M]- 286.13229 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.