CID 82559

1-nitro-4-propylbenzene

Structural Information

Molecular Formula
C9H11NO2
SMILES
CCCC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3
InChIKey
SXQBFCVVZIYXHV-UHFFFAOYSA-N
Compound name
1-nitro-4-propylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

441
Patents

165.07898 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.08626 133.6
[M+Na]+ 188.06820 141.0
[M-H]- 164.07170 137.5
[M+NH4]+ 183.11280 153.7
[M+K]+ 204.04214 135.4
[M+H-H2O]+ 148.07624 132.7
[M+HCOO]- 210.07718 159.5
[M+CH3COO]- 224.09283 173.9
[M+Na-2H]- 186.05365 141.8
[M]+ 165.07843 133.0
[M]- 165.07953 133.0
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