CID 154926024

Ns00000892

Structural Information

Molecular Formula
C10H13N3O4S
SMILES
C1=C(OC(=C1)C=O)CSCCN/C(=C/[N+](=O)[O-])/N
InChI
InChI=1S/C10H13N3O4S/c11-10(5-13(15)16)12-3-4-18-7-9-2-1-8(6-14)17-9/h1-2,5-6,12H,3-4,7,11H2/b10-5+
InChIKey
QJKUEWLPXVMTDR-BJMVGYQFSA-N
Compound name
5-[2-[[(E)-1-amino-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.06268 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.069956 159.6
[M+Na]+ 294.051898 164.0
[M-H]- 270.055404 162.9
[M+NH4]+ 289.096503 174.6
[M+K]+ 310.025838 157.5
[M+H-H2O]+ 254.059940 156.8
[M+HCOO]- 316.060881 180.2
[M+CH3COO]- 330.076531 191.9
[M+Na-2H]- 292.037346 162.7
[M]+ 271.06213142 159.6
[M]- 271.06322858 159.6
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.