CID 11118

5-nitro-2-propoxyaniline

Structural Information

Molecular Formula
C9H12N2O3
SMILES
CCCOC1=C(C=C(C=C1)[N+](=O)[O-])N
InChI
InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3
InChIKey
RXQCEGOUSFBKPI-UHFFFAOYSA-N
Compound name
5-nitro-2-propoxyaniline
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

388
Patents

196.0848 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.09208 139.9
[M+Na]+ 219.07402 147.0
[M-H]- 195.07752 143.5
[M+NH4]+ 214.11862 158.2
[M+K]+ 235.04796 141.4
[M+H-H2O]+ 179.08206 138.3
[M+HCOO]- 241.08300 166.2
[M+CH3COO]- 255.09865 180.9
[M+Na-2H]- 217.05947 146.9
[M]+ 196.08425 139.1
[M]- 196.08535 139.1
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