CID 13884587

112251-56-6

Structural Information

Molecular Formula
C12H19N3O4S
SMILES
CN(C)CC1=CC=C(O1)CSCCN/C(=C/[N+](=O)[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/h3-4,8,13,16H,5-7,9H2,1-2H3/b12-8-
InChIKey
LWYGJSZMBSKANI-WQLSENKSSA-N
Compound name
(Z)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.10962 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.116896 170.1
[M+Na]+ 324.098838 173.0
[M-H]- 300.102344 173.6
[M+NH4]+ 319.143443 184.2
[M+K]+ 340.072778 167.6
[M+H-H2O]+ 284.106880 167.0
[M+HCOO]- 346.107821 189.5
[M+CH3COO]- 360.123471 200.3
[M+Na-2H]- 322.084286 172.1
[M]+ 301.10907142 171.8
[M]- 301.11016858 171.8
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.