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

4
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

literature stripe

Patent stripe

patents stripe