CID 358073

Nsc617852

Structural Information

Molecular Formula
C9H10N2O3
SMILES
C=CCOC1=CC(=C(C=C1)N)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O3/c1-2-5-14-7-3-4-8(10)9(6-7)11(12)13/h2-4,6H,1,5,10H2
InChIKey
BXGQPPPKKZBCCH-UHFFFAOYSA-N
Compound name
2-nitro-4-prop-2-enoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

194.06914 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.076416 138.8
[M+Na]+ 217.058358 146.2
[M-H]- 193.061864 142.3
[M+NH4]+ 212.102963 157.1
[M+K]+ 233.032298 140.0
[M+H-H2O]+ 177.066400 137.3
[M+HCOO]- 239.067341 165.3
[M+CH3COO]- 253.082991 179.9
[M+Na-2H]- 215.043806 145.7
[M]+ 194.06859142 137.3
[M]- 194.06968858 137.3
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