CID 139596263

Ns00000918

Structural Information

Molecular Formula
C5H11N3O4S
SMILES
CN/C(=C\[N+](=O)[O-])/NCCS(=O)O
InChI
InChI=1S/C5H11N3O4S/c1-6-5(4-8(9)10)7-2-3-13(11)12/h4,6-7H,2-3H2,1H3,(H,11,12)/b5-4+
InChIKey
NMXQZBXZCBZSMN-SNAWJCMRSA-N
Compound name
2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.04703 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.054306 138.8
[M+Na]+ 232.036248 142.5
[M-H]- 208.039754 137.3
[M+NH4]+ 227.080853 155.2
[M+K]+ 248.010188 136.7
[M+H-H2O]+ 192.044290 137.0
[M+HCOO]- 254.045231 157.5
[M+CH3COO]- 268.060881 178.9
[M+Na-2H]- 230.021696 142.4
[M]+ 209.04648142 136.2
[M]- 209.04757858 136.2
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.