CID 14374

1147-97-3

Structural Information

Molecular Formula
C13H17N3O2
SMILES
CCN(CC)CC1=CNC2=C1C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H17N3O2/c1-3-15(4-2)9-10-8-14-13-6-5-11(16(17)18)7-12(10)13/h5-8,14H,3-4,9H2,1-2H3
InChIKey
GXZBKAKDGAAGIW-UHFFFAOYSA-N
Compound name
N-ethyl-N-[(5-nitro-1H-indol-3-yl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.13208 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.13936 154.8
[M+Na]+ 270.12130 161.8
[M-H]- 246.12480 158.4
[M+NH4]+ 265.16590 172.7
[M+K]+ 286.09524 154.8
[M+H-H2O]+ 230.12934 152.1
[M+HCOO]- 292.13028 179.9
[M+CH3COO]- 306.14593 192.3
[M+Na-2H]- 268.10675 161.8
[M]+ 247.13153 155.6
[M]- 247.13263 155.6
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.