CID 3006541

1-allyl-3-[[1-(4-chlorophenyl)-4-hydroxy-pyrazole-3-carbonyl]amino]thiourea

Structural Information

Molecular Formula
C14H14ClN5O2S
SMILES
C=CCNC(=S)NNC(=O)C1=NN(C=C1O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H14ClN5O2S/c1-2-7-16-14(23)18-17-13(22)12-11(21)8-20(19-12)10-5-3-9(15)4-6-10/h2-6,8,21H,1,7H2,(H,17,22)(H2,16,18,23)
InChIKey
OWDBMHMVBXYYDD-UHFFFAOYSA-N
Compound name
1-[[1-(4-chlorophenyl)-4-hydroxypyrazole-3-carbonyl]amino]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.05566 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.06294 179.8
[M+Na]+ 374.04488 187.0
[M-H]- 350.04838 183.4
[M+NH4]+ 369.08948 192.0
[M+K]+ 390.01882 180.1
[M+H-H2O]+ 334.05292 172.1
[M+HCOO]- 396.05386 193.1
[M+CH3COO]- 410.06951 211.8
[M+Na-2H]- 372.03033 179.3
[M]+ 351.05511 181.3
[M]- 351.05621 181.3
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

No patent data available for this compound.