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]+ 289.15468 167.6
[M+Na]+ 311.13662 175.6
[M-H]- 287.14012 171.4
[M+NH4]+ 306.18122 184.8
[M+K]+ 327.11056 173.1
[M+H-H2O]+ 271.14466 160.5
[M+HCOO]- 333.14560 189.5
[M+CH3COO]- 347.16125 207.0
[M+Na-2H]- 309.12207 168.5
[M]+ 288.14685 172.8
[M]- 288.14795 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.