CID 385940

Nsc677412

Structural Information

Molecular Formula
C7H10N4O10S
SMILES
CC(COC(=S)OCC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H10N4O10S/c1-6(8(12)13,9(14)15)3-20-5(22)21-4-7(2,10(16)17)11(18)19/h3-4H2,1-2H3
InChIKey
LQWOYVONCHRVBI-UHFFFAOYSA-N
Compound name
bis(2,2-dinitropropoxy)methanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

342.01175 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.01903 200.8
[M+Na]+ 365.00097 202.7
[M-H]- 341.00447 207.1
[M+NH4]+ 360.04557 211.1
[M+K]+ 380.97491 192.4
[M+H-H2O]+ 325.00901 190.9
[M+HCOO]- 387.00995 210.7
[M+CH3COO]- 401.02560 187.9
[M+Na-2H]- 362.98642 196.9
[M]+ 342.01120 191.9
[M]- 342.01230 191.9
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.