CID 105869

Einecs 267-462-5

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 213.3
[M+Na]+ 555.08662 212.7
[M-H]- 531.09012 224.1
[M+NH4]+ 550.13122 220.2
[M+K]+ 571.06056 205.9
[M+H-H2O]+ 515.09466 216.6
[M+HCOO]- 577.09560 215.7
[M+CH3COO]- 591.11125 228.6
[M+Na-2H]- 553.07207 221.9
[M]+ 532.09685 209.6
[M]- 532.09795 209.6
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.