CID 514451

[5-(3,5-dichlorophenyl)sulfanyl-1-isopropyl-4-(2-thienylmethyl)pyrazol-3-yl]methyl carbamate

Structural Information

Molecular Formula
C19H19Cl2N3O2S2
SMILES
CC(C)N1C(=C(C(=N1)COC(=O)N)CC2=CC=CS2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C19H19Cl2N3O2S2/c1-11(2)24-18(28-15-7-12(20)6-13(21)8-15)16(9-14-4-3-5-27-14)17(23-24)10-26-19(22)25/h3-8,11H,9-10H2,1-2H3,(H2,22,25)
InChIKey
IKEBYYWKPKJSSM-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

455.02957 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.03685 202.5
[M+Na]+ 478.01879 213.4
[M-H]- 454.02229 210.7
[M+NH4]+ 473.06339 214.9
[M+K]+ 493.99273 205.7
[M+H-H2O]+ 438.02683 196.6
[M+HCOO]- 500.02777 206.2
[M+CH3COO]- 514.04342 212.0
[M+Na-2H]- 476.00424 195.4
[M]+ 455.02902 212.5
[M]- 455.03012 212.5
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