CID 18677

5-acetyl-2-carbethoxygramine hydrochloride

Structural Information

Molecular Formula
C16H20N2O3
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)C(=O)C)CN(C)C
InChI
InChI=1S/C16H20N2O3/c1-5-21-16(20)15-13(9-18(3)4)12-8-11(10(2)19)6-7-14(12)17-15/h6-8,17H,5,9H2,1-4H3
InChIKey
NQGPGVNHYPJSGX-UHFFFAOYSA-N
Compound name
ethyl 5-acetyl-3-[(dimethylamino)methyl]-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.1474 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.154676 167.6
[M+Na]+ 311.136618 175.6
[M-H]- 287.140124 171.4
[M+NH4]+ 306.181223 184.8
[M+K]+ 327.110558 173.1
[M+H-H2O]+ 271.144660 160.5
[M+HCOO]- 333.145601 189.5
[M+CH3COO]- 347.161251 207.0
[M+Na-2H]- 309.122066 168.5
[M]+ 288.14685142 172.8
[M]- 288.14794858 172.8
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

No patent data available for this compound.