CID 5270691

1-(3,5-dimethyl-1h-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea

Structural Information

Molecular Formula
C12H13FN4S
SMILES
CC1=C(C(=NN1)C)NC(=S)NC2=CC=CC=C2F
InChI
InChI=1S/C12H13FN4S/c1-7-11(8(2)17-16-7)15-12(18)14-10-6-4-3-5-9(10)13/h3-6H,1-2H3,(H,16,17)(H2,14,15,18)
InChIKey
SEVDIKFGLJFGLE-UHFFFAOYSA-N
Compound name
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.0845 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.09178 156.9
[M+Na]+ 287.07372 165.8
[M-H]- 263.07722 159.5
[M+NH4]+ 282.11832 172.6
[M+K]+ 303.04766 159.6
[M+H-H2O]+ 247.08176 148.4
[M+HCOO]- 309.08270 173.8
[M+CH3COO]- 323.09835 197.1
[M+Na-2H]- 285.05917 157.4
[M]+ 264.08395 155.0
[M]- 264.08505 155.0
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.