CID 394444

Nsc697919

Structural Information

Molecular Formula
C7H7N3O3S
SMILES
CCOC(=O)C(=[N+]=[N-])C(=O)CSC#N
InChI
InChI=1S/C7H7N3O3S/c1-2-13-7(12)6(10-9)5(11)3-14-4-8/h2-3H2,1H3
InChIKey
IYRXPRWWLVFITN-UHFFFAOYSA-N
Compound name
ethyl 2-diazo-3-oxo-4-thiocyanatobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.02081 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.028086 152.5
[M+Na]+ 236.010028 159.5
[M-H]- 212.013534 154.5
[M+NH4]+ 231.054633 168.9
[M+K]+ 251.983968 155.2
[M+H-H2O]+ 196.018070 143.8
[M+HCOO]- 258.019011 168.9
[M+CH3COO]- 272.034661 195.1
[M+Na-2H]- 233.995476 154.4
[M]+ 213.02026142 147.9
[M]- 213.02135858 147.9
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.