CID 5479865

Dtxsid70897121

Structural Information

Molecular Formula
C6H6N2O4S2
SMILES
COC(=O)C\1=C(SS/C1=C\[N+](=O)[O-])N
InChI
InChI=1S/C6H6N2O4S2/c1-12-6(9)4-3(2-8(10)11)13-14-5(4)7/h2H,7H2,1H3/b3-2-
InChIKey
IAWCIGLAQKOOTG-IHWYPQMZSA-N
Compound name
methyl (5Z)-3-amino-5-(nitromethylidene)dithiole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

233.9769 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.98418 145.9
[M+Na]+ 256.96612 152.4
[M-H]- 232.96962 148.8
[M+NH4]+ 252.01072 164.2
[M+K]+ 272.94006 144.8
[M+H-H2O]+ 216.97416 144.5
[M+HCOO]- 278.97510 160.1
[M+CH3COO]- 292.99075 180.5
[M+Na-2H]- 254.95157 146.3
[M]+ 233.97635 144.2
[M]- 233.97745 144.2
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.