CID 85477

16533-71-4

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

3
References

256
Patents

226.02258 Da
Monoisotopic Mass

1.3
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

literature stripe

Patent stripe

patents stripe