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

literature stripe

Patent stripe

patents stripe