CID 3005349

74051-63-1

Structural Information

Molecular Formula
C19H20N4O2S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NC3=CC=C(C=C3)OC
InChI
InChI=1S/C19H20N4O2S/c1-13-17(18(24)23(22(13)2)15-7-5-4-6-8-15)21-19(26)20-14-9-11-16(25-3)12-10-14/h4-12H,1-3H3,(H2,20,21,26)
InChIKey
LITBNHAVTPKJAD-UHFFFAOYSA-N
Compound name
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1307 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13798 187.4
[M+Na]+ 391.11992 196.4
[M-H]- 367.12342 195.9
[M+NH4]+ 386.16452 199.3
[M+K]+ 407.09386 190.0
[M+H-H2O]+ 351.12796 178.0
[M+HCOO]- 413.12890 206.4
[M+CH3COO]- 427.14455 219.7
[M+Na-2H]- 389.10537 186.7
[M]+ 368.13015 191.1
[M]- 368.13125 191.1
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.