CID 20147628

(1-methyl-1h-pyrazol-4-yl)methanethiol

Structural Information

Molecular Formula
C5H8N2S
SMILES
CN1C=C(C=N1)CS
InChI
InChI=1S/C5H8N2S/c1-7-3-5(4-8)2-6-7/h2-3,8H,4H2,1H3
InChIKey
XJQZCVCQILGCAE-UHFFFAOYSA-N
Compound name
(1-methylpyrazol-4-yl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

128.04082 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.04810 122.4
[M+Na]+ 151.03004 133.1
[M-H]- 127.03354 124.3
[M+NH4]+ 146.07464 144.9
[M+K]+ 167.00398 131.7
[M+H-H2O]+ 111.03808 116.4
[M+HCOO]- 173.03902 141.3
[M+CH3COO]- 187.05467 169.9
[M+Na-2H]- 149.01549 125.7
[M]+ 128.04027 125.3
[M]- 128.04137 125.3
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

patents stripe