CID 3066256

1h-indole, 5-nitro-3-(1,2,3,6-tetrahydro-1-propyl-4-pyridinyl)-, monohydrochloride

Structural Information

Molecular Formula
C16H19N3O2
SMILES
CCCN1CCC(=CC1)C2=CNC3=C2C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H19N3O2/c1-2-7-18-8-5-12(6-9-18)15-11-17-16-4-3-13(19(20)21)10-14(15)16/h3-5,10-11,17H,2,6-9H2,1H3
InChIKey
IECZTFVRSQPBKV-UHFFFAOYSA-N
Compound name
5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

285.14774 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.155016 165.6
[M+Na]+ 308.136958 172.0
[M-H]- 284.140464 169.3
[M+NH4]+ 303.181563 179.9
[M+K]+ 324.110898 162.5
[M+H-H2O]+ 268.145000 161.4
[M+HCOO]- 330.145941 185.3
[M+CH3COO]- 344.161591 193.6
[M+Na-2H]- 306.122406 171.1
[M]+ 285.14719142 162.5
[M]- 285.14828858 162.5
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

patents stripe