CID 24126

2,4,6-trinitrobenzoyl chloride

Structural Information

Molecular Formula
C7H2ClN3O7
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])C(=O)Cl)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H2ClN3O7/c8-7(12)6-4(10(15)16)1-3(9(13)14)2-5(6)11(17)18/h1-2H
InChIKey
MWGGWCCALVNFPN-UHFFFAOYSA-N
Compound name
2,4,6-trinitrobenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

274.95813 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.96541 158.1
[M+Na]+ 297.94735 178.6
[M-H]- 273.95085 174.1
[M+NH4]+ 292.99195 178.0
[M+K]+ 313.92129 150.1
[M+H-H2O]+ 257.95539 165.6
[M+HCOO]- 319.95633 188.9
[M+CH3COO]- 333.97198 181.9
[M+Na-2H]- 295.93280 165.7
[M]+ 274.95758 163.9
[M]- 274.95868 163.9
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