CID 40953

2-isopropoxy-5-nitroaniline

Structural Information

Molecular Formula
C9H12N2O3
SMILES
CC(C)OC1=C(C=C(C=C1)[N+](=O)[O-])N
InChI
InChI=1S/C9H12N2O3/c1-6(2)14-9-4-3-7(11(12)13)5-8(9)10/h3-6H,10H2,1-2H3
InChIKey
NIHHCJZYYQHCHJ-UHFFFAOYSA-N
Compound name
5-nitro-2-propan-2-yloxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

196.0848 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.09208 139.8
[M+Na]+ 219.07402 146.7
[M-H]- 195.07752 143.4
[M+NH4]+ 214.11862 158.1
[M+K]+ 235.04796 141.6
[M+H-H2O]+ 179.08206 138.4
[M+HCOO]- 241.08300 165.2
[M+CH3COO]- 255.09865 181.7
[M+Na-2H]- 217.05947 145.6
[M]+ 196.08425 138.4
[M]- 196.08535 138.4
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

No patent data available for this compound.