CID 981738

84555-16-8

Structural Information

Molecular Formula
C19H18N4O2S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H18N4O2S/c1-13-16(18(25)23(22(13)2)15-11-7-4-8-12-15)20-19(26)21-17(24)14-9-5-3-6-10-14/h3-12H,1-2H3,(H2,20,21,24,26)
InChIKey
GHBDXIAKKZUHJS-UHFFFAOYSA-N
Compound name
N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

5
Patents

366.11505 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.12233 186.0
[M+Na]+ 389.10427 198.1
[M+NH4]+ 384.14887 192.0
[M+K]+ 405.07821 191.6
[M-H]- 365.10777 190.9
[M+Na-2H]- 387.08972 193.8
[M]+ 366.11450 189.3
[M]- 366.11560 189.3
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