CID 9681972

477731-07-0

Structural Information

Molecular Formula
C20H21N5S
SMILES
CCNC(=S)N/N=C/C1=CN(N=C1C2=CC=C(C=C2)C)C3=CC=CC=C3
InChI
InChI=1S/C20H21N5S/c1-3-21-20(26)23-22-13-17-14-25(18-7-5-4-6-8-18)24-19(17)16-11-9-15(2)10-12-16/h4-14H,3H2,1-2H3,(H2,21,23,26)/b22-13+
InChIKey
UEILDTJIWLTXGF-LPYMAVHISA-N
Compound name
1-ethyl-3-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.15176 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15904 186.9
[M+Na]+ 386.14098 194.0
[M-H]- 362.14448 195.8
[M+NH4]+ 381.18558 199.1
[M+K]+ 402.11492 186.9
[M+H-H2O]+ 346.14902 176.6
[M+HCOO]- 408.14996 207.8
[M+CH3COO]- 422.16561 196.9
[M+Na-2H]- 384.12643 188.2
[M]+ 363.15121 188.5
[M]- 363.15231 188.5
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.