CID 15541344

8-nitroharman

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

227.06947 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07675 145.2
[M+Na]+ 250.05869 155.5
[M-H]- 226.06219 148.0
[M+NH4]+ 245.10329 163.4
[M+K]+ 266.03263 146.5
[M+H-H2O]+ 210.06673 142.6
[M+HCOO]- 272.06767 167.6
[M+CH3COO]- 286.08332 182.8
[M+Na-2H]- 248.04414 155.5
[M]+ 227.06892 145.0
[M]- 227.07002 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.