CID 679920

3-(4-antipyrinyl)-1-phenyl-2-thiourea

Structural Information

Molecular Formula
C18H18N4OS
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C18H18N4OS/c1-13-16(20-18(24)19-14-9-5-3-6-10-14)17(23)22(21(13)2)15-11-7-4-8-12-15/h3-12H,1-2H3,(H2,19,20,24)
InChIKey
YGXLLLUEADCXET-UHFFFAOYSA-N
Compound name
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

5
Patents

338.12012 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12740 179.4
[M+Na]+ 361.10934 188.4
[M-H]- 337.11284 187.8
[M+NH4]+ 356.15394 192.5
[M+K]+ 377.08328 181.5
[M+H-H2O]+ 321.11738 170.3
[M+HCOO]- 383.11832 198.7
[M+CH3COO]- 397.13397 190.3
[M+Na-2H]- 359.09479 179.8
[M]+ 338.11957 181.1
[M]- 338.12067 181.1
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

patents stripe