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]+ 195.07642 138.0
[M+Na]+ 217.05836 146.1
[M-H]- 193.06186 142.1
[M+NH4]+ 212.10296 156.6
[M+K]+ 233.03230 140.5
[M+H-H2O]+ 177.06640 137.0
[M+HCOO]- 239.06734 163.6
[M+CH3COO]- 253.08299 181.8
[M+Na-2H]- 215.04381 143.2
[M]+ 194.06859 136.3
[M]- 194.06969 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