CID 86546

2-nitro-1-phenylpropane

Structural Information

Molecular Formula
C9H11NO2
SMILES
CC(CC1=CC=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKey
OQBJLKIDAPUHSY-UHFFFAOYSA-N
Compound name
2-nitropropylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

38
Patents

165.07898 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.086256 134.2
[M+Na]+ 188.068198 140.3
[M-H]- 164.071704 137.7
[M+NH4]+ 183.112803 153.8
[M+K]+ 204.042138 135.2
[M+H-H2O]+ 148.076240 133.0
[M+HCOO]- 210.077181 159.0
[M+CH3COO]- 224.092831 173.5
[M+Na-2H]- 186.053646 141.7
[M]+ 165.07843142 132.4
[M]- 165.07952858 132.4
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