CID 9644932

477731-17-2

Structural Information

Molecular Formula
C22H25N5OS
SMILES
CCCOC1=CC=C(C=C1)C2=NN(C=C2/C=N/NC(=S)NCC)C3=CC=CC=C3
InChI
InChI=1S/C22H25N5OS/c1-3-14-28-20-12-10-17(11-13-20)21-18(15-24-25-22(29)23-4-2)16-27(26-21)19-8-6-5-7-9-19/h5-13,15-16H,3-4,14H2,1-2H3,(H2,23,25,29)/b24-15+
InChIKey
KTBBJPAMGARJIM-BUVRLJJBSA-N
Compound name
1-ethyl-3-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.17798 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.18526 198.1
[M+Na]+ 430.16720 203.9
[M-H]- 406.17070 206.6
[M+NH4]+ 425.21180 208.3
[M+K]+ 446.14114 197.1
[M+H-H2O]+ 390.17524 187.2
[M+HCOO]- 452.17618 218.5
[M+CH3COO]- 466.19183 230.5
[M+Na-2H]- 428.15265 198.7
[M]+ 407.17743 201.6
[M]- 407.17853 201.6
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.