CID 8576

Dipicrylamine

Structural Information

Molecular Formula
C12H5N7O12
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H
InChIKey
CBCIHIVRDWLAME-UHFFFAOYSA-N
Compound name
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

60
References

3113
Patents

438.99963 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.00691 209.6
[M+Na]+ 461.98885 210.3
[M-H]- 437.99235 209.7
[M+NH4]+ 457.03345 210.3
[M+K]+ 477.96279 211.4
[M+H-H2O]+ 421.99689 210.3
[M+HCOO]- 483.99783 211.9
[M+CH3COO]- 498.01348 208.3
[M+Na-2H]- 459.97430 214.5
[M]+ 438.99908 210.5
[M]- 439.00018 210.5
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