CID 9821979

Gt715

Structural Information

Molecular Formula
C6H10N4O12S2
SMILES
C(C(CSSCC(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C6H10N4O12S2/c11-7(12)19-1-5(21-9(15)16)3-23-24-4-6(22-10(17)18)2-20-8(13)14/h5-6H,1-4H2
InChIKey
KPKHNWVKUPLMRC-UHFFFAOYSA-N
Compound name
[1-(2,3-dinitrooxypropyldisulfanyl)-3-nitrooxypropan-2-yl] nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

393.97366 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.98094 213.8
[M+Na]+ 416.96288 213.0
[M-H]- 392.96638 214.4
[M+NH4]+ 412.00748 222.4
[M+K]+ 432.93682 214.6
[M+H-H2O]+ 376.97092 189.7
[M+HCOO]- 438.97186 217.9
[M+CH3COO]- 452.98751 196.1
[M+Na-2H]- 414.94833 207.1
[M]+ 393.97311 203.6
[M]- 393.97421 203.6
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