CID 165910736

Tert-butyl 4-sulfanyl-1h-pyrazole-1-carboxylate

Structural Information

Molecular Formula
C8H12N2O2S
SMILES
CC(C)(C)OC(=O)N1C=C(C=N1)S
InChI
InChI=1S/C8H12N2O2S/c1-8(2,3)12-7(11)10-5-6(13)4-9-10/h4-5,13H,1-3H3
InChIKey
NFTIRMIAKDRTRE-UHFFFAOYSA-N
Compound name
tert-butyl 4-sulfanylpyrazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.06195 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.069226 144.1
[M+Na]+ 223.051168 153.8
[M-H]- 199.054674 146.1
[M+NH4]+ 218.095773 163.7
[M+K]+ 239.025108 152.7
[M+H-H2O]+ 183.059210 138.2
[M+HCOO]- 245.060151 160.1
[M+CH3COO]- 259.075801 181.0
[M+Na-2H]- 221.036616 145.8
[M]+ 200.06140142 148.9
[M]- 200.06249858 148.9
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.