CID 3400499

N,n'-dodecamethylenebis(2,4,6-trintroaniline)

Structural Information

Molecular Formula
C24H30N8O12
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])NCCCCCCCCCCCCNC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C24H30N8O12/c33-27(34)17-13-19(29(37)38)23(20(14-17)30(39)40)25-11-9-7-5-3-1-2-4-6-8-10-12-26-24-21(31(41)42)15-18(28(35)36)16-22(24)32(43)44/h13-16,25-26H,1-12H2
InChIKey
KFMRFELXXIUIMF-UHFFFAOYSA-N
Compound name
N,N'-bis(2,4,6-trinitrophenyl)dodecane-1,12-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.1983 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.20558 233.5
[M+Na]+ 645.18752 234.1
[M-H]- 621.19102 233.5
[M+NH4]+ 640.23212 234.0
[M+K]+ 661.16146 234.8
[M+H-H2O]+ 605.19556 233.6
[M+HCOO]- 667.19650 235.1
[M+CH3COO]- 681.21215 233.7
[M+Na-2H]- 643.17297 236.0
[M]+ 622.19775 233.9
[M]- 622.19885 233.9
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.