CID 165624304

2-(1,3,5-trimethyl-1h-pyrazol-4-yl)ethane-1-thiol

Structural Information

Molecular Formula
C8H14N2S
SMILES
CC1=C(C(=NN1C)C)CCS
InChI
InChI=1S/C8H14N2S/c1-6-8(4-5-11)7(2)10(3)9-6/h11H,4-5H2,1-3H3
InChIKey
HVEBYZUSSADFLX-UHFFFAOYSA-N
Compound name
2-(1,3,5-trimethylpyrazol-4-yl)ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.08777 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.095046 134.8
[M+Na]+ 193.076988 146.0
[M-H]- 169.080494 137.0
[M+NH4]+ 188.121593 156.3
[M+K]+ 209.050928 143.7
[M+H-H2O]+ 153.085030 129.0
[M+HCOO]- 215.085971 152.7
[M+CH3COO]- 229.101621 181.1
[M+Na-2H]- 191.062436 135.4
[M]+ 170.08722142 139.6
[M]- 170.08831858 139.6
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.