CID 5051507

Schembl14440019

Structural Information

Molecular Formula
C9H10N2O3
SMILES
CC1=C(C(=C(C=C1)C(=O)C)[N+](=O)[O-])N
InChI
InChI=1S/C9H10N2O3/c1-5-3-4-7(6(2)12)9(8(5)10)11(13)14/h3-4H,10H2,1-2H3
InChIKey
PXONAVDIAVBUFL-UHFFFAOYSA-N
Compound name
1-(3-amino-4-methyl-2-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

194.06914 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.076416 138.0
[M+Na]+ 217.058358 146.1
[M-H]- 193.061864 142.1
[M+NH4]+ 212.102963 156.6
[M+K]+ 233.032298 140.5
[M+H-H2O]+ 177.066400 137.0
[M+HCOO]- 239.067341 163.6
[M+CH3COO]- 253.082991 181.8
[M+Na-2H]- 215.043806 143.2
[M]+ 194.06859142 136.3
[M]- 194.06968858 136.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe