CID 5270687

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

Structural Information

Molecular Formula
C12H13N5O2S
SMILES
CC1=C(C(=NN1)C)NC(=S)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H13N5O2S/c1-7-11(8(2)16-15-7)14-12(20)13-9-3-5-10(6-4-9)17(18)19/h3-6H,1-2H3,(H,15,16)(H2,13,14,20)
InChIKey
GQIFJKRSYCYHPX-UHFFFAOYSA-N
Compound name
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.079 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.08628 161.0
[M+Na]+ 314.06822 167.3
[M-H]- 290.07172 164.7
[M+NH4]+ 309.11282 174.1
[M+K]+ 330.04216 157.9
[M+H-H2O]+ 274.07626 157.3
[M+HCOO]- 336.07720 179.7
[M+CH3COO]- 350.09285 195.3
[M+Na-2H]- 312.05367 164.7
[M]+ 291.07845 157.8
[M]- 291.07955 157.8
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.