CID 16768428

1-(4-methyl-3-nitrophenyl)ethan-1-amine hydrochloride

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CC1=C(C=C(C=C1)C(C)N)[N+](=O)[O-]
InChI
InChI=1S/C9H12N2O2/c1-6-3-4-8(7(2)10)5-9(6)11(12)13/h3-5,7H,10H2,1-2H3
InChIKey
USTZRTLGNJYTTJ-UHFFFAOYSA-N
Compound name
1-(4-methyl-3-nitrophenyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.08987 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.09715 136.7
[M+Na]+ 203.07909 143.7
[M-H]- 179.08259 140.3
[M+NH4]+ 198.12369 155.7
[M+K]+ 219.05303 138.1
[M+H-H2O]+ 163.08713 135.5
[M+HCOO]- 225.08807 161.8
[M+CH3COO]- 239.10372 179.6
[M+Na-2H]- 201.06454 142.3
[M]+ 180.08932 133.9
[M]- 180.09042 133.9
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.