CID 139595753

Ns00000878

Structural Information

Molecular Formula
C13H22N4O4S
SMILES
CNC(=C[N+](=O)[O-])NC(CSCC1=CC=C(O1)CN(C)C)O
InChI
InChI=1S/C13H22N4O4S/c1-14-12(7-17(19)20)15-13(18)9-22-8-11-5-4-10(21-11)6-16(2)3/h4-5,7,13-15,18H,6,8-9H2,1-3H3
InChIKey
KIWVNAMGPRVQBU-UHFFFAOYSA-N
Compound name
2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-[[1-(methylamino)-2-nitroethenyl]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.13617 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.143446 176.9
[M+Na]+ 353.125388 178.1
[M-H]- 329.128894 180.1
[M+NH4]+ 348.169993 189.2
[M+K]+ 369.099328 173.0
[M+H-H2O]+ 313.133430 173.1
[M+HCOO]- 375.134371 195.8
[M+CH3COO]- 389.150021 209.1
[M+Na-2H]- 351.110836 178.3
[M]+ 330.13562142 177.5
[M]- 330.13671858 177.5
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.