CID 6953

Picryl chloride

Structural Information

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

2D Structure

compound 2d structure
7
Annotation Hits

712
References

3981
Patents

246.96321 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.97049 152.9
[M+Na]+ 269.95243 158.9
[M-H]- 245.95593 156.1
[M+NH4]+ 264.99703 177.9
[M+K]+ 285.92637 145.4
[M+H-H2O]+ 229.96047 160.7
[M+HCOO]- 291.96141 193.0
[M+CH3COO]- 305.97706 177.9
[M+Na-2H]- 267.93788 161.5
[M]+ 246.96266 150.3
[M]- 246.96376 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