CID 202670

Phenethylamine, alpha-methyl-p-nitro-, hydrochloride

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CC(CC1=CC=C(C=C1)[N+](=O)[O-])N
InChI
InChI=1S/C9H12N2O2/c1-7(10)6-8-2-4-9(5-3-8)11(12)13/h2-5,7H,6,10H2,1H3
InChIKey
CQVVPZKXDRZYBM-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)propan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

124
Patents

180.08987 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 137.1
[M+Na]+ 203.079088 143.2
[M-H]- 179.082594 140.4
[M+NH4]+ 198.123693 155.8
[M+K]+ 219.053028 137.6
[M+H-H2O]+ 163.087130 135.7
[M+HCOO]- 225.088071 162.3
[M+CH3COO]- 239.103721 178.5
[M+Na-2H]- 201.064536 143.4
[M]+ 180.08932142 134.0
[M]- 180.09041858 134.0
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