CID 9543058

2,4-dihydroxylamino-6-nitrotoluene

Structural Information

Molecular Formula
C7H9N3O4
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])NO)NO
InChI
InChI=1S/C7H9N3O4/c1-4-6(9-12)2-5(8-11)3-7(4)10(13)14/h2-3,8-9,11-12H,1H3
InChIKey
CJOXQEXJXBLWDP-UHFFFAOYSA-N
Compound name
N-[3-(hydroxyamino)-4-methyl-5-nitrophenyl]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

199.05931 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.06659 134.7
[M+Na]+ 222.04853 141.6
[M-H]- 198.05203 136.6
[M+NH4]+ 217.09313 151.4
[M+K]+ 238.02247 135.5
[M+H-H2O]+ 182.05657 133.3
[M+HCOO]- 244.05751 160.4
[M+CH3COO]- 258.07316 178.6
[M+Na-2H]- 220.03398 142.9
[M]+ 199.05876 131.4
[M]- 199.05986 131.4
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

No patent data available for this compound.