CID 2801520

3,5-dinitro-4-propylbenzoic acid

Structural Information

Molecular Formula
C10H10N2O6
SMILES
CCCC1=C(C=C(C=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H10N2O6/c1-2-3-7-8(11(15)16)4-6(10(13)14)5-9(7)12(17)18/h4-5H,2-3H2,1H3,(H,13,14)
InChIKey
IJLVRZKLSKJPBO-UHFFFAOYSA-N
Compound name
3,5-dinitro-4-propylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

254.05388 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.061156 153.1
[M+Na]+ 277.043098 159.1
[M-H]- 253.046604 155.7
[M+NH4]+ 272.087703 167.3
[M+K]+ 293.017038 149.5
[M+H-H2O]+ 237.051140 155.9
[M+HCOO]- 299.052081 176.7
[M+CH3COO]- 313.067731 182.4
[M+Na-2H]- 275.028546 159.2
[M]+ 254.05333142 151.2
[M]- 254.05442858 151.2
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

No patent data available for this compound.