CID 98824

2-methyl-3,5-dinitrobenzoic acid

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

403
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 143.2
[M+Na]+ 249.01180 150.1
[M-H]- 225.01530 146.2
[M+NH4]+ 244.05640 158.5
[M+K]+ 264.98574 140.9
[M+H-H2O]+ 209.01984 146.4
[M+HCOO]- 271.02078 167.5
[M+CH3COO]- 285.03643 176.5
[M+Na-2H]- 246.99725 150.4
[M]+ 226.02203 140.7
[M]- 226.02313 140.7
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

No patent data available for this compound.