CID 124126533

2052159-02-9

Structural Information

Molecular Formula
C11H14ClN3S2
SMILES
CCC(C)(C#N)SC(=S)N1C(=C(C(=N1)C)Cl)C
InChI
InChI=1S/C11H14ClN3S2/c1-5-11(4,6-13)17-10(16)15-8(3)9(12)7(2)14-15/h5H2,1-4H3
InChIKey
ZQXRXQYJDCRRGA-UHFFFAOYSA-N
Compound name
2-cyanobutan-2-yl 4-chloro-3,5-dimethylpyrazole-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

217
Patents

287.03177 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.03905 169.6
[M+Na]+ 310.02099 181.5
[M-H]- 286.02449 172.0
[M+NH4]+ 305.06559 185.5
[M+K]+ 325.99493 177.1
[M+H-H2O]+ 270.02903 157.7
[M+HCOO]- 332.02997 171.6
[M+CH3COO]- 346.04562 208.7
[M+Na-2H]- 308.00644 165.9
[M]+ 287.03122 170.0
[M]- 287.03232 170.0
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