CID 9889323

Hexanitrohexaazaisowurtzitane

Structural Information

Molecular Formula
C6H6N12O12
SMILES
C12C3N(C4C(N3[N+](=O)[O-])N(C(N1[N+](=O)[O-])C(N2[N+](=O)[O-])N4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H6N12O12/c19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30/h1-6H
InChIKey
NDYLCHGXSQOGMS-UHFFFAOYSA-N
Compound name
2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

1669
Patents

438.02283 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.03011 222.7
[M+Na]+ 461.01205 223.2
[M-H]- 437.01555 222.8
[M+NH4]+ 456.05665 223.2
[M+K]+ 476.98599 224.0
[M+H-H2O]+ 421.02009 223.2
[M+HCOO]- 483.02103 224.4
[M+CH3COO]- 497.03668 221.8
[M+Na-2H]- 458.99750 226.2
[M]+ 438.02228 223.3
[M]- 438.02338 223.3
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