CID 139596381

Ns00000877

Structural Information

Molecular Formula
C12H20N4O4S
SMILES
CNCC1=CC=C(O1)CS(=O)CCNC(=C[N+](=O)[O-])NC
InChI
InChI=1S/C12H20N4O4S/c1-13-7-10-3-4-11(20-10)9-21(19)6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3
InChIKey
OEIVFTBUPYBJDI-UHFFFAOYSA-N
Compound name
1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1205 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.127776 171.6
[M+Na]+ 339.109718 173.7
[M-H]- 315.113224 174.9
[M+NH4]+ 334.154323 184.4
[M+K]+ 355.083658 167.6
[M+H-H2O]+ 299.117760 167.8
[M+HCOO]- 361.118701 191.9
[M+CH3COO]- 375.134351 204.5
[M+Na-2H]- 337.095166 174.4
[M]+ 316.11995142 171.7
[M]- 316.12104858 171.7
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.