CID 154926033

Ns00000894

Structural Information

Molecular Formula
C11H15N3O5S
SMILES
CN/C(=C\[N+](=O)[O-])/NCCS(=O)CC1=CC=C(O1)C=O
InChI
InChI=1S/C11H15N3O5S/c1-12-11(6-14(16)17)13-4-5-20(18)8-10-3-2-9(7-15)19-10/h2-3,6-7,12-13H,4-5,8H2,1H3/b11-6+
InChIKey
BIXWOXMBNHEIGS-IZZDOVSWSA-N
Compound name
5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfinylmethyl]furan-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.07324 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.080516 167.4
[M+Na]+ 324.062458 171.1
[M-H]- 300.065964 171.1
[M+NH4]+ 319.107063 181.2
[M+K]+ 340.036398 165.1
[M+H-H2O]+ 284.070500 164.4
[M+HCOO]- 346.071441 187.6
[M+CH3COO]- 360.087091 197.6
[M+Na-2H]- 322.047906 170.2
[M]+ 301.07269142 168.7
[M]- 301.07378858 168.7
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.