CID 17247

2-chloro-3,5-dinitrobenzoic acid

Structural Information

Molecular Formula
C7H3ClN2O6
SMILES
C1=C(C=C(C(=C1C(=O)O)Cl)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H3ClN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)
InChIKey
ADTKEYLCJYYHHH-UHFFFAOYSA-N
Compound name
2-chloro-3,5-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

366
Patents

245.96796 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.97524 148.9
[M+Na]+ 268.95718 155.8
[M+NH4]+ 264.00178 158.0
[M+K]+ 284.93112 165.6
[M-H]- 244.96068 149.6
[M+Na-2H]- 266.94263 151.1
[M]+ 245.96741 151.0
[M]- 245.96851 151.0
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