CID 381682

Nsc668526

Structural Information

Molecular Formula
C12H16ClN2O2
SMILES
C[N+]1(CCC2=C(C1)C(=CC=C2)[N+](=O)[O-])CCCl
InChI
InChI=1S/C12H16ClN2O2/c1-15(8-6-13)7-5-10-3-2-4-12(14(16)17)11(10)9-15/h2-4H,5-9H2,1H3/q+1
InChIKey
YGKFDDFQNJFDJZ-UHFFFAOYSA-N
Compound name
2-(2-chloroethyl)-2-methyl-8-nitro-3,4-dihydro-1H-isoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.09003 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.09731 155.0
[M+Na]+ 278.07925 161.7
[M-H]- 254.08275 157.5
[M+NH4]+ 273.12385 173.3
[M+K]+ 294.05319 148.2
[M+H-H2O]+ 238.08729 156.6
[M+HCOO]- 300.08823 170.0
[M+CH3COO]- 314.10388 182.3
[M+Na-2H]- 276.06470 164.8
[M]+ 255.08948 152.6
[M]- 255.09058 152.6
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.