CID 3006537

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

Structural Information

Molecular Formula
C11H10ClN5O2S
SMILES
C1=CC(=CC=C1N2C=C(C(=N2)C(=O)NNC(=S)N)O)Cl
InChI
InChI=1S/C11H10ClN5O2S/c12-6-1-3-7(4-2-6)17-5-8(18)9(16-17)10(19)14-15-11(13)20/h1-5,18H,(H,14,19)(H3,13,15,20)
InChIKey
JAPBGAWKEOJHNU-UHFFFAOYSA-N
Compound name
[[1-(4-chlorophenyl)-4-hydroxypyrazole-3-carbonyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.02438 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.03166 167.0
[M+Na]+ 334.01360 175.2
[M-H]- 310.01710 170.5
[M+NH4]+ 329.05820 180.6
[M+K]+ 349.98754 169.2
[M+H-H2O]+ 294.02164 159.8
[M+HCOO]- 356.02258 180.5
[M+CH3COO]- 370.03823 203.9
[M+Na-2H]- 331.99905 167.0
[M]+ 311.02383 167.3
[M]- 311.02493 167.3
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.