CID 81657

1-nitro-4-propoxybenzene

Structural Information

Molecular Formula
C9H11NO3
SMILES
CCCOC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3
InChIKey
AWOXUNCNGSHHSP-UHFFFAOYSA-N
Compound name
1-nitro-4-propoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

271
Patents

181.0739 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 137.0
[M+Na]+ 204.063118 144.2
[M-H]- 180.066624 140.8
[M+NH4]+ 199.107723 156.3
[M+K]+ 220.037058 139.1
[M+H-H2O]+ 164.071160 135.7
[M+HCOO]- 226.072101 163.0
[M+CH3COO]- 240.087751 175.9
[M+Na-2H]- 202.048566 145.2
[M]+ 181.07335142 137.7
[M]- 181.07444858 137.7
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