CID 514457

[5-(3,5-dichlorophenyl)sulfanyl-4-(hydroxymethyl)-1-isopropyl-pyrazol-3-yl]methyl carbamate

Structural Information

Molecular Formula
C15H17Cl2N3O3S
SMILES
CC(C)N1C(=C(C(=N1)COC(=O)N)CO)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C15H17Cl2N3O3S/c1-8(2)20-14(24-11-4-9(16)3-10(17)5-11)12(6-21)13(19-20)7-23-15(18)22/h3-5,8,21H,6-7H2,1-2H3,(H2,18,22)
InChIKey
BFBJQRZHUFYATF-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-4-(hydroxymethyl)-1-propan-2-ylpyrazol-3-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

389.03677 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.04405 184.1
[M+Na]+ 412.02599 193.5
[M-H]- 388.02949 187.2
[M+NH4]+ 407.07059 196.3
[M+K]+ 427.99993 187.1
[M+H-H2O]+ 372.03403 178.1
[M+HCOO]- 434.03497 189.3
[M+CH3COO]- 448.05062 215.9
[M+Na-2H]- 410.01144 179.2
[M]+ 389.03622 191.3
[M]- 389.03732 191.3
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.