CID 4660280

4-methyl-5-nitrocatechol

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

9
References

46
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 129.1
[M+Na]+ 192.02672 138.0
[M-H]- 168.03022 131.3
[M+NH4]+ 187.07132 148.0
[M+K]+ 208.00066 132.1
[M+H-H2O]+ 152.03476 129.0
[M+HCOO]- 214.03570 153.0
[M+CH3COO]- 228.05135 168.5
[M+Na-2H]- 190.01217 136.5
[M]+ 169.03695 127.5
[M]- 169.03805 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