CID 3001115

Thiourea, n-(2-phenylethyl)-n'-1h-pyrazol-3-yl-

Structural Information

Molecular Formula
C12H14N4S
SMILES
C1=CC=C(C=C1)CCNC(=S)NC2=CC=NN2
InChI
InChI=1S/C12H14N4S/c17-12(15-11-7-9-14-16-11)13-8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H3,13,14,15,16,17)
InChIKey
FALZBFJJLJKVDL-UHFFFAOYSA-N
Compound name
1-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

246.09392 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10120 153.1
[M+Na]+ 269.08314 159.4
[M-H]- 245.08664 155.9
[M+NH4]+ 264.12774 168.7
[M+K]+ 285.05708 153.8
[M+H-H2O]+ 229.09118 144.8
[M+HCOO]- 291.09212 171.2
[M+CH3COO]- 305.10777 163.9
[M+Na-2H]- 267.06859 156.4
[M]+ 246.09337 151.1
[M]- 246.09447 151.1
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