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]+ 214.02809 152.5
[M+Na]+ 236.01003 159.5
[M-H]- 212.01353 154.5
[M+NH4]+ 231.05463 168.9
[M+K]+ 251.98397 155.2
[M+H-H2O]+ 196.01807 143.8
[M+HCOO]- 258.01901 168.9
[M+CH3COO]- 272.03466 195.1
[M+Na-2H]- 233.99548 154.4
[M]+ 213.02026 147.9
[M]- 213.02136 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.