CID 20228401

1-methyl-1h-pyrazole-4-carbothioamide

Structural Information

Molecular Formula
C5H7N3S
SMILES
CN1C=C(C=N1)C(=S)N
InChI
InChI=1S/C5H7N3S/c1-8-3-4(2-7-8)5(6)9/h2-3H,1H3,(H2,6,9)
InChIKey
MLGZBUBUZQWWEQ-UHFFFAOYSA-N
Compound name
1-methylpyrazole-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

141.03607 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.04335 126.7
[M+Na]+ 164.02529 136.5
[M-H]- 140.02879 128.1
[M+NH4]+ 159.06989 147.8
[M+K]+ 179.99923 134.1
[M+H-H2O]+ 124.03333 120.3
[M+HCOO]- 186.03427 145.0
[M+CH3COO]- 200.04992 173.7
[M+Na-2H]- 162.01074 128.4
[M]+ 141.03552 126.5
[M]- 141.03662 126.5
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