CID 9623447

477730-99-7

Structural Information

Molecular Formula
C20H21N5OS
SMILES
CCNC(=S)N/N=C/C1=CN(N=C1C2=CC=C(C=C2)OC)C3=CC=CC=C3
InChI
InChI=1S/C20H21N5OS/c1-3-21-20(27)23-22-13-16-14-25(17-7-5-4-6-8-17)24-19(16)15-9-11-18(26-2)12-10-15/h4-14H,3H2,1-2H3,(H2,21,23,27)/b22-13+
InChIKey
QOMGYUBPSJVFCL-LPYMAVHISA-N
Compound name
1-ethyl-3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.14667 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.15395 189.9
[M+Na]+ 402.13589 196.7
[M-H]- 378.13939 198.8
[M+NH4]+ 397.18049 201.3
[M+K]+ 418.10983 190.2
[M+H-H2O]+ 362.14393 179.4
[M+HCOO]- 424.14487 211.0
[M+CH3COO]- 438.16052 224.7
[M+Na-2H]- 400.12134 191.4
[M]+ 379.14612 192.8
[M]- 379.14722 192.8
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.