CID 5386115

6-nitroharman

Structural Information

Molecular Formula
C12H9N3O2
SMILES
CC1=NC=CC2=C1NC3=C2C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H9N3O2/c1-7-12-9(4-5-13-7)10-6-8(15(16)17)2-3-11(10)14-12/h2-6,14H,1H3
InChIKey
KHTDXKAUSUJSQZ-UHFFFAOYSA-N
Compound name
1-methyl-6-nitro-9H-pyrido[3,4-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

227.06947 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.076746 145.2
[M+Na]+ 250.058688 155.5
[M-H]- 226.062194 148.0
[M+NH4]+ 245.103293 163.4
[M+K]+ 266.032628 146.5
[M+H-H2O]+ 210.066730 142.6
[M+HCOO]- 272.067671 167.6
[M+CH3COO]- 286.083321 182.8
[M+Na-2H]- 248.044136 155.5
[M]+ 227.06892142 145.0
[M]- 227.07001858 145.0
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