CID 116629958

1772473-85-4

Structural Information

Molecular Formula
C12H18N2O4S
SMILES
CCOC(=O)C1=C(N(N=C1)C)CSCCC(=O)OC
InChI
InChI=1S/C12H18N2O4S/c1-4-18-12(16)9-7-13-14(2)10(9)8-19-6-5-11(15)17-3/h7H,4-6,8H2,1-3H3
InChIKey
UBQGPKYVKQROHQ-UHFFFAOYSA-N
Compound name
ethyl 5-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.09872 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10600 167.8
[M+Na]+ 309.08794 176.2
[M+NH4]+ 304.13254 172.6
[M+K]+ 325.06188 172.0
[M-H]- 285.09144 165.7
[M+Na-2H]- 307.07339 168.7
[M]+ 286.09817 168.4
[M]- 286.09927 168.4
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.