CID 19616577

3-(4-chloro-1h-pyrazol-1-yl)butanethioamide

Structural Information

Molecular Formula
C7H10ClN3S
SMILES
CC(CC(=S)N)N1C=C(C=N1)Cl
InChI
InChI=1S/C7H10ClN3S/c1-5(2-7(9)12)11-4-6(8)3-10-11/h3-5H,2H2,1H3,(H2,9,12)
InChIKey
ZCQITIVMYGCFHZ-UHFFFAOYSA-N
Compound name
3-(4-chloropyrazol-1-yl)butanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.0284 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.03568 142.1
[M+Na]+ 226.01762 151.1
[M-H]- 202.02112 143.1
[M+NH4]+ 221.06222 161.3
[M+K]+ 241.99156 147.0
[M+H-H2O]+ 186.02566 136.0
[M+HCOO]- 248.02660 154.0
[M+CH3COO]- 262.04225 184.4
[M+Na-2H]- 224.00307 141.3
[M]+ 203.02785 143.6
[M]- 203.02895 143.6
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.