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

literature stripe

Patent stripe

patents stripe