CID 464902

Al-182/11876026

Structural Information

Molecular Formula
C19H24N4O2S2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CSC(=S)N3CCCCC3
InChI
InChI=1S/C19H24N4O2S2/c1-14-17(18(25)23(21(14)2)15-9-5-3-6-10-15)20-16(24)13-27-19(26)22-11-7-4-8-12-22/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,20,24)
InChIKey
VSEXDUICCRVJAL-UHFFFAOYSA-N
Compound name
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.13406 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14134 193.6
[M+Na]+ 427.12328 200.0
[M-H]- 403.12678 198.9
[M+NH4]+ 422.16788 203.0
[M+K]+ 443.09722 192.9
[M+H-H2O]+ 387.13132 185.2
[M+HCOO]- 449.13226 200.2
[M+CH3COO]- 463.14791 220.6
[M+Na-2H]- 425.10873 188.2
[M]+ 404.13351 193.8
[M]- 404.13461 193.8
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.