CID 972523

Ac1ljdm9

Structural Information

Molecular Formula
C12H14N4S
SMILES
CC1=C(C(=NN1)C)NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C12H14N4S/c1-8-11(9(2)16-15-8)14-12(17)13-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,16)(H2,13,14,17)
InChIKey
UFUNUJNHBLFDTF-UHFFFAOYSA-N
Compound name
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

246.09392 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10120 154.7
[M+Na]+ 269.08314 162.7
[M-H]- 245.08664 158.3
[M+NH4]+ 264.12774 170.9
[M+K]+ 285.05708 157.0
[M+H-H2O]+ 229.09118 146.9
[M+HCOO]- 291.09212 172.6
[M+CH3COO]- 305.10777 166.1
[M+Na-2H]- 267.06859 156.4
[M]+ 246.09337 153.4
[M]- 246.09447 153.4
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.