CID 105869

67874-25-3

Structural Information

Molecular Formula
C24H24N2O8S2
SMILES
C1CCC2(CC1)OC3=C(O2)C=C(C(=C3)[N+](=O)[O-])SSC4=CC5=C(C=C4[N+](=O)[O-])OC6(O5)CCCCC6
InChI
InChI=1S/C24H24N2O8S2/c27-25(28)15-11-17-19(33-23(31-17)7-3-1-4-8-23)13-21(15)35-36-22-14-20-18(12-16(22)26(29)30)32-24(34-20)9-5-2-6-10-24/h11-14H,1-10H2
InChIKey
LMNCEJDAXFXRNW-UHFFFAOYSA-N
Compound name
5-nitro-6-[(6-nitrospiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl)disulfanyl]spiro[1,3-benzodioxole-2,1'-cyclohexane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.0974 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.10468 207.7
[M+Na]+ 555.08662 217.0
[M+NH4]+ 550.13122 217.3
[M+K]+ 571.06056 213.7
[M-H]- 531.09012 219.0
[M+Na-2H]- 553.07207 211.8
[M]+ 532.09685 213.1
[M]- 532.09795 213.1
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.