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]+ 201.06923 144.1
[M+Na]+ 223.05117 153.8
[M-H]- 199.05467 146.1
[M+NH4]+ 218.09577 163.7
[M+K]+ 239.02511 152.7
[M+H-H2O]+ 183.05921 138.2
[M+HCOO]- 245.06015 160.1
[M+CH3COO]- 259.07580 181.0
[M+Na-2H]- 221.03662 145.8
[M]+ 200.06140 148.9
[M]- 200.06250 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.