CID 17969016

3-methyl-4-nitrocatechol

Structural Information

Molecular Formula
C7H7NO4
SMILES
CC1=C(C=CC(=C1O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO4/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3,9-10H,1H3
InChIKey
IDTXJDQVEWSWDD-UHFFFAOYSA-N
Compound name
3-methyl-4-nitrobenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

15
Patents

169.0375 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.04478 130.1
[M+Na]+ 192.02672 143.1
[M+NH4]+ 187.07132 137.6
[M+K]+ 208.00066 141.3
[M-H]- 168.03022 132.1
[M+Na-2H]- 190.01217 135.4
[M]+ 169.03695 132.2
[M]- 169.03805 132.2
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