CID 8377

4-chloro-3,5-dinitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

13
References

258
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 145.7
[M+Na]+ 268.95718 153.1
[M-H]- 244.96068 148.4
[M+NH4]+ 264.00178 160.9
[M+K]+ 284.93112 142.7
[M+H-H2O]+ 228.96522 150.4
[M+HCOO]- 290.96616 165.9
[M+CH3COO]- 304.98181 177.3
[M+Na-2H]- 266.94263 152.7
[M]+ 245.96741 145.0
[M]- 245.96851 145.0
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