CID 131176221

2,2-dimethyl-4-(2-nitroethyl)thiomorpholine

Structural Information

Molecular Formula
C8H16N2O2S
SMILES
CC1(CN(CCS1)CC[N+](=O)[O-])C
InChI
InChI=1S/C8H16N2O2S/c1-8(2)7-9(5-6-13-8)3-4-10(11)12/h3-7H2,1-2H3
InChIKey
NUPBVQNBNFZBAP-UHFFFAOYSA-N
Compound name
2,2-dimethyl-4-(2-nitroethyl)thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.09325 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.100526 142.1
[M+Na]+ 227.082468 147.2
[M-H]- 203.085974 143.7
[M+NH4]+ 222.127073 161.3
[M+K]+ 243.056408 141.8
[M+H-H2O]+ 187.090510 141.0
[M+HCOO]- 249.091451 157.2
[M+CH3COO]- 263.107101 178.0
[M+Na-2H]- 225.067916 146.6
[M]+ 204.09270142 139.1
[M]- 204.09379858 139.1
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.