CID 5488054

4-hydroxylamino-2-nitrotoluene

Structural Information

Molecular Formula
C7H8N2O3
SMILES
CC1=C(C=C(C=C1)NO)[N+](=O)[O-]
InChI
InChI=1S/C7H8N2O3/c1-5-2-3-6(8-10)4-7(5)9(11)12/h2-4,8,10H,1H3
InChIKey
AJABDGUPMVJPGF-UHFFFAOYSA-N
Compound name
N-(4-methyl-3-nitrophenyl)hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

168.0535 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06078 129.7
[M+Na]+ 191.04272 137.2
[M-H]- 167.04622 132.7
[M+NH4]+ 186.08732 148.7
[M+K]+ 207.01666 131.6
[M+H-H2O]+ 151.05076 128.8
[M+HCOO]- 213.05170 155.8
[M+CH3COO]- 227.06735 172.8
[M+Na-2H]- 189.02817 138.4
[M]+ 168.05295 127.3
[M]- 168.05405 127.3
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