CID 26373

2-ethyl-1,3,5-trinitrobenzene

Structural Information

Molecular Formula
C8H7N3O6
SMILES
CCC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O6/c1-2-6-7(10(14)15)3-5(9(12)13)4-8(6)11(16)17/h3-4H,2H2,1H3
InChIKey
VDKWJWFQFPWXFC-UHFFFAOYSA-N
Compound name
2-ethyl-1,3,5-trinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

241.03348 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.04076 153.7
[M+Na]+ 264.02270 159.3
[M-H]- 240.02620 176.8
[M+NH4]+ 259.06730 181.1
[M+K]+ 279.99664 146.4
[M+H-H2O]+ 224.03074 160.0
[M+HCOO]- 286.03168 196.1
[M+CH3COO]- 300.04733 179.9
[M+Na-2H]- 262.00815 162.4
[M]+ 241.03293 168.0
[M]- 241.03403 168.0
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