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 165.2
[M+Na]+ 309.08794 173.0
[M-H]- 285.09144 166.4
[M+NH4]+ 304.13254 180.9
[M+K]+ 325.06188 171.4
[M+H-H2O]+ 269.09598 158.0
[M+HCOO]- 331.09692 181.0
[M+CH3COO]- 345.11257 198.4
[M+Na-2H]- 307.07339 162.8
[M]+ 286.09817 173.8
[M]- 286.09927 173.8
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.