CID 72941663

117846-02-3

Structural Information

Molecular Formula
C12H19N3O4S
SMILES
CN(C)CC1=CC=C(O1)CSCCNC(=O)C[N+](=O)[O-]
InChI
InChI=1S/C12H19N3O4S/c1-14(2)7-10-3-4-11(19-10)9-20-6-5-13-12(16)8-15(17)18/h3-4H,5-9H2,1-2H3,(H,13,16)
InChIKey
PFYRWZJFERNHFP-UHFFFAOYSA-N
Compound name
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.10962 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.116896 170.9
[M+Na]+ 324.098838 174.4
[M-H]- 300.102344 176.0
[M+NH4]+ 319.143443 185.8
[M+K]+ 340.072778 169.9
[M+H-H2O]+ 284.106880 167.7
[M+HCOO]- 346.107821 191.8
[M+CH3COO]- 360.123471 202.9
[M+Na-2H]- 322.084286 173.3
[M]+ 301.10907142 174.6
[M]- 301.11016858 174.6
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.