CID 40953

53965-13-2

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

1
Patents

196.0848 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.092076 139.8
[M+Na]+ 219.074018 146.7
[M-H]- 195.077524 143.4
[M+NH4]+ 214.118623 158.1
[M+K]+ 235.047958 141.6
[M+H-H2O]+ 179.082060 138.4
[M+HCOO]- 241.083001 165.2
[M+CH3COO]- 255.098651 181.7
[M+Na-2H]- 217.059466 145.6
[M]+ 196.08425142 138.4
[M]- 196.08534858 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

patents stripe