CID 53263

75392-23-3

Structural Information

Molecular Formula
C13H13N3O2
SMILES
C1CNCC=C1C2=CNC3=C2C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H13N3O2/c17-16(18)10-1-2-13-11(7-10)12(8-15-13)9-3-5-14-6-4-9/h1-3,7-8,14-15H,4-6H2
InChIKey
KGYMINZNPVBXCA-UHFFFAOYSA-N
Compound name
5-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

29
Patents

243.10077 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.108046 150.4
[M+Na]+ 266.089988 156.8
[M-H]- 242.093494 153.0
[M+NH4]+ 261.134593 165.4
[M+K]+ 282.063928 147.1
[M+H-H2O]+ 226.098030 146.9
[M+HCOO]- 288.098971 169.7
[M+CH3COO]- 302.114621 180.8
[M+Na-2H]- 264.075436 157.9
[M]+ 243.10022142 144.2
[M]- 243.10131858 144.2
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

patents stripe