CID 24844872

6-nitroharman methiodide

Structural Information

Molecular Formula
C13H14N3O2
SMILES
CC1=[N+]2CC3=C(C2C=CN1C)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H14N3O2/c1-9-14(2)6-5-13-12-7-11(16(17)18)4-3-10(12)8-15(9)13/h3-7,13H,8H2,1-2H3/q+1
InChIKey
YSQARBIPKFEDQC-UHFFFAOYSA-N
Compound name
1,2-dimethyl-6-nitro-4a,9-dihydropyrimido[6,1-a]isoindol-10-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.1086 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.11588 155.5
[M+Na]+ 267.09782 164.2
[M-H]- 243.10132 159.2
[M+NH4]+ 262.14242 173.1
[M+K]+ 283.07176 150.9
[M+H-H2O]+ 227.10586 155.2
[M+HCOO]- 289.10680 175.4
[M+CH3COO]- 303.12245 184.2
[M+Na-2H]- 265.08327 165.1
[M]+ 244.10805 153.4
[M]- 244.10915 153.4
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.