CID 98824

28169-46-2

Structural Information

Molecular Formula
C8H6N2O6
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
InChIKey
CDVNZMKTJIBBBV-UHFFFAOYSA-N
Compound name
2-methyl-3,5-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

367
Patents

226.02258 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.02986 147.8
[M+Na]+ 249.01180 154.8
[M+NH4]+ 244.05640 157.1
[M+K]+ 264.98574 164.8
[M-H]- 225.01530 143.8
[M+Na-2H]- 246.99725 147.6
[M]+ 226.02203 149.9
[M]- 226.02313 149.9
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