CID 34196

Benzene, chlorotrinitro-

Structural Information

Molecular Formula
C6H2ClN3O6
SMILES
C1=CC(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C6H2ClN3O6/c7-3-1-2-4(8(11)12)6(10(15)16)5(3)9(13)14/h1-2H
InChIKey
SRYLRVUJDQTFDL-UHFFFAOYSA-N
Compound name
1-chloro-2,3,4-trinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

512
Patents

246.96321 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.970486 152.9
[M+Na]+ 269.952428 158.9
[M-H]- 245.955934 156.1
[M+NH4]+ 264.997033 177.9
[M+K]+ 285.926368 145.4
[M+H-H2O]+ 229.960470 160.7
[M+HCOO]- 291.961411 193.0
[M+CH3COO]- 305.977061 177.9
[M+Na-2H]- 267.937876 161.5
[M]+ 246.96266142 150.3
[M]- 246.96375858 150.3
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