CID 3026753

N,n,n-trimethyl-3-nitroanilinium chloride

Structural Information

Molecular Formula
C9H13N2O2
SMILES
C[N+](C)(C)C1=CC=CC(=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H13N2O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3/q+1
InChIKey
XWUIDCOCPBPGFY-UHFFFAOYSA-N
Compound name
trimethyl-(3-nitrophenyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

181.0977 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.10498 135.4
[M+Na]+ 204.08692 142.4
[M-H]- 180.09042 141.0
[M+NH4]+ 199.13152 154.9
[M+K]+ 220.06086 132.4
[M+H-H2O]+ 164.09496 137.3
[M+HCOO]- 226.09590 161.3
[M+CH3COO]- 240.11155 175.7
[M+Na-2H]- 202.07237 147.7
[M]+ 181.09715 133.5
[M]- 181.09825 133.5
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