CID 5272621

N-heptyl-2,4,6-trihydroxy-3-nitro-benzamide

Structural Information

Molecular Formula
C14H20N2O6
SMILES
CCCCCCCNC(=O)C1=C(C(=C(C=C1O)O)[N+](=O)[O-])O
InChI
InChI=1S/C14H20N2O6/c1-2-3-4-5-6-7-15-14(20)11-9(17)8-10(18)12(13(11)19)16(21)22/h8,17-19H,2-7H2,1H3,(H,15,20)
InChIKey
FGJFDIRQFRXVHU-UHFFFAOYSA-N
Compound name
N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.13214 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.13942 169.2
[M+Na]+ 335.12136 174.0
[M-H]- 311.12486 168.8
[M+NH4]+ 330.16596 181.0
[M+K]+ 351.09530 166.9
[M+H-H2O]+ 295.12940 167.0
[M+HCOO]- 357.13034 189.6
[M+CH3COO]- 371.14599 197.2
[M+Na-2H]- 333.10681 171.4
[M]+ 312.13159 169.0
[M]- 312.13269 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.