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]+ 302.11690 170.1
[M+Na]+ 324.09884 173.0
[M-H]- 300.10234 173.6
[M+NH4]+ 319.14344 184.2
[M+K]+ 340.07278 167.6
[M+H-H2O]+ 284.10688 167.0
[M+HCOO]- 346.10782 189.5
[M+CH3COO]- 360.12347 200.3
[M+Na-2H]- 322.08429 172.1
[M]+ 301.10907 171.8
[M]- 301.11017 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.