CID 4276443

124501-36-6

Structural Information

Molecular Formula
C7H6N2O6
SMILES
CC1=C(C(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C7H6N2O6/c1-3-6(10)4(8(12)13)2-5(7(3)11)9(14)15/h2,10-11H,1H3
InChIKey
ODDGTMVJLFKOLT-UHFFFAOYSA-N
Compound name
2-methyl-4,6-dinitrobenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

214.02258 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.02986 139.2
[M+Na]+ 237.01180 146.9
[M-H]- 213.01530 141.3
[M+NH4]+ 232.05640 154.7
[M+K]+ 252.98574 137.2
[M+H-H2O]+ 197.01984 142.8
[M+HCOO]- 259.02078 163.1
[M+CH3COO]- 273.03643 172.4
[M+Na-2H]- 234.99725 147.1
[M]+ 214.02203 136.3
[M]- 214.02313 136.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe