CID 464901

Mls001159487

Structural Information

Molecular Formula
C18H22N4O2S2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CSC(=S)N3CCCC3
InChI
InChI=1S/C18H22N4O2S2/c1-13-16(17(24)22(20(13)2)14-8-4-3-5-9-14)19-15(23)12-26-18(25)21-10-6-7-11-21/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,19,23)
InChIKey
CECDCZAOOBFWFD-UHFFFAOYSA-N
Compound name
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

390.1184 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12568 191.7
[M+Na]+ 413.10762 199.8
[M-H]- 389.11112 198.4
[M+NH4]+ 408.15222 203.9
[M+K]+ 429.08156 193.7
[M+H-H2O]+ 373.11566 184.4
[M+HCOO]- 435.11660 201.0
[M+CH3COO]- 449.13225 217.3
[M+Na-2H]- 411.09307 184.8
[M]+ 390.11785 194.2
[M]- 390.11895 194.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.