CID 41116

5-acetylgramine

Structural Information

Molecular Formula
C13H16N2O
SMILES
CC(=O)C1=CC2=C(C=C1)NC=C2CN(C)C
InChI
InChI=1S/C13H16N2O/c1-9(16)10-4-5-13-12(6-10)11(7-14-13)8-15(2)3/h4-7,14H,8H2,1-3H3
InChIKey
RGHWOYZPLAFYJX-UHFFFAOYSA-N
Compound name
1-[3-[(dimethylamino)methyl]-1H-indol-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.12627 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.13355 148.6
[M+Na]+ 239.11549 157.4
[M-H]- 215.11899 152.5
[M+NH4]+ 234.16009 168.8
[M+K]+ 255.08943 154.4
[M+H-H2O]+ 199.12353 142.0
[M+HCOO]- 261.12447 172.1
[M+CH3COO]- 275.14012 193.1
[M+Na-2H]- 237.10094 152.9
[M]+ 216.12572 151.0
[M]- 216.12682 151.0
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.