CID 3647856

N-decyl-2,4,6-trinitroaniline

Structural Information

Molecular Formula
C16H24N4O6
SMILES
CCCCCCCCCCNC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H24N4O6/c1-2-3-4-5-6-7-8-9-10-17-16-14(19(23)24)11-13(18(21)22)12-15(16)20(25)26/h11-12,17H,2-10H2,1H3
InChIKey
OQPZHAYCNCHNGH-UHFFFAOYSA-N
Compound name
N-decyl-2,4,6-trinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1696 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.17688 221.8
[M+Na]+ 391.15882 229.0
[M-H]- 367.16232 222.7
[M+NH4]+ 386.20342 226.1
[M+K]+ 407.13276 224.8
[M+H-H2O]+ 351.16686 200.3
[M+HCOO]- 413.16780 237.5
[M+CH3COO]- 427.18345 206.6
[M+Na-2H]- 389.14427 213.3
[M]+ 368.16905 209.7
[M]- 368.17015 209.7
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.