CID 4776532

1-benzyl-3-(3,5-dimethyl-1h-pyrazol-4-yl)thiourea

Structural Information

Molecular Formula
C13H16N4S
SMILES
CC1=C(C(=NN1)C)NC(=S)NCC2=CC=CC=C2
InChI
InChI=1S/C13H16N4S/c1-9-12(10(2)17-16-9)15-13(18)14-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKey
WGTYSCBBWGAFOR-UHFFFAOYSA-N
Compound name
1-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.10956 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11684 158.9
[M+Na]+ 283.09878 166.5
[M-H]- 259.10228 162.3
[M+NH4]+ 278.14338 174.6
[M+K]+ 299.07272 160.6
[M+H-H2O]+ 243.10682 151.0
[M+HCOO]- 305.10776 176.6
[M+CH3COO]- 319.12341 196.3
[M+Na-2H]- 281.08423 160.2
[M]+ 260.10901 158.0
[M]- 260.11011 158.0
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.