CID 51056324

2-methyl-n-(1-methyldodecyl)-3,5-dinitrobenzamide

Structural Information

Molecular Formula
C21H33N3O5
SMILES
CCCCCCCCCCCC(C)NC(=O)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])C
InChI
InChI=1S/C21H33N3O5/c1-4-5-6-7-8-9-10-11-12-13-16(2)22-21(25)19-14-18(23(26)27)15-20(17(19)3)24(28)29/h14-16H,4-13H2,1-3H3,(H,22,25)
InChIKey
QTPILGMQLFCKIH-UHFFFAOYSA-N
Compound name
2-methyl-3,5-dinitro-N-tridecan-2-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.24203 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.24931 219.0
[M+Na]+ 430.23125 228.3
[M-H]- 406.23475 219.1
[M+NH4]+ 425.27585 224.8
[M+K]+ 446.20519 224.1
[M+H-H2O]+ 390.23929 205.1
[M+HCOO]- 452.24023 231.4
[M+CH3COO]- 466.25588 220.0
[M+Na-2H]- 428.21670 210.1
[M]+ 407.24148 210.0
[M]- 407.24258 210.0
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.