CID 79593

5465-13-4

Structural Information

Molecular Formula
C10H12N2O4
SMILES
CC1=C(C(=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-])C
InChI
InChI=1S/C10H12N2O4/c1-5-6(2)10(12(15)16)8(4)7(3)9(5)11(13)14/h1-4H3
InChIKey
AEPQXGFMAZTUEA-UHFFFAOYSA-N
Compound name
1,2,4,5-tetramethyl-3,6-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

103
Patents

224.07971 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.086986 147.7
[M+Na]+ 247.068928 156.5
[M-H]- 223.072434 152.6
[M+NH4]+ 242.113533 164.9
[M+K]+ 263.042868 146.9
[M+H-H2O]+ 207.076970 151.3
[M+HCOO]- 269.077911 173.2
[M+CH3COO]- 283.093561 184.0
[M+Na-2H]- 245.054376 153.9
[M]+ 224.07916142 147.3
[M]- 224.08025858 147.3
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