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]+ 205.10053 142.1
[M+Na]+ 227.08247 147.2
[M-H]- 203.08597 143.7
[M+NH4]+ 222.12707 161.3
[M+K]+ 243.05641 141.8
[M+H-H2O]+ 187.09051 141.0
[M+HCOO]- 249.09145 157.2
[M+CH3COO]- 263.10710 178.0
[M+Na-2H]- 225.06792 146.6
[M]+ 204.09270 139.1
[M]- 204.09380 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.