CID 482191

2,4,6-trihydroxy-3-nitro-n-tridecylbenzamide

Structural Information

Molecular Formula
C20H32N2O6
SMILES
CCCCCCCCCCCCCNC(=O)C1=C(C(=C(C=C1O)O)[N+](=O)[O-])O
InChI
InChI=1S/C20H32N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-20(26)17-15(23)14-16(24)18(19(17)25)22(27)28/h14,23-25H,2-13H2,1H3,(H,21,26)
InChIKey
MSWMANFKQVMQAR-UHFFFAOYSA-N
Compound name
2,4,6-trihydroxy-3-nitro-N-tridecylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

396.22604 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.23332 196.8
[M+Na]+ 419.21526 198.9
[M-H]- 395.21876 195.2
[M+NH4]+ 414.25986 207.2
[M+K]+ 435.18920 190.5
[M+H-H2O]+ 379.22330 193.4
[M+HCOO]- 441.22424 221.8
[M+CH3COO]- 455.23989 215.1
[M+Na-2H]- 417.20071 196.0
[M]+ 396.22549 198.6
[M]- 396.22659 198.6
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