CID 1850492

21487-33-2

Structural Information

Molecular Formula
C15H18N4OS
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NCC=C
InChI
InChI=1S/C15H18N4OS/c1-4-10-16-15(21)17-13-11(2)18(3)19(14(13)20)12-8-6-5-7-9-12/h4-9H,1,10H2,2-3H3,(H2,16,17,21)
InChIKey
XGZLDZBDFBFQPT-UHFFFAOYSA-N
Compound name
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

302.12012 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12740 171.1
[M+Na]+ 325.10934 180.2
[M-H]- 301.11284 176.2
[M+NH4]+ 320.15394 186.0
[M+K]+ 341.08328 174.0
[M+H-H2O]+ 285.11738 162.9
[M+HCOO]- 347.11832 189.9
[M+CH3COO]- 361.13397 207.7
[M+Na-2H]- 323.09479 170.2
[M]+ 302.11957 173.4
[M]- 302.12067 173.4
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

patents stripe