CID 5492051

4-methyl-3-nitrobenzene-1,2-diol

Structural Information

Molecular Formula
C7H7NO4
SMILES
CC1=C(C(=C(C=C1)O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO4/c1-4-2-3-5(9)7(10)6(4)8(11)12/h2-3,9-10H,1H3
InChIKey
JNHOFPQUTOBFOM-UHFFFAOYSA-N
Compound name
4-methyl-3-nitrobenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

169.0375 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.044776 129.1
[M+Na]+ 192.026718 138.0
[M-H]- 168.030224 131.3
[M+NH4]+ 187.071323 148.0
[M+K]+ 208.000658 132.1
[M+H-H2O]+ 152.034760 129.0
[M+HCOO]- 214.035701 153.0
[M+CH3COO]- 228.051351 168.5
[M+Na-2H]- 190.012166 136.5
[M]+ 169.03695142 127.5
[M]- 169.03804858 127.5
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