CID 1540815

(3-chlorobenzo[b]thiophen-2-yl)(3,5-dimethyl-4-((2-nitrophenyl)thio)-1h-pyrazol-1-yl)methanone

Structural Information

Molecular Formula
C20H14ClN3O3S2
SMILES
CC1=C(C(=NN1C(=O)C2=C(C3=CC=CC=C3S2)Cl)C)SC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C20H14ClN3O3S2/c1-11-18(29-16-10-6-4-8-14(16)24(26)27)12(2)23(22-11)20(25)19-17(21)13-7-3-5-9-15(13)28-19/h3-10H,1-2H3
InChIKey
XAOVVCXLJNVZLD-UHFFFAOYSA-N
Compound name
(3-chloro-1-benzothiophen-2-yl)-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.0165 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.02378 203.3
[M+Na]+ 466.00572 213.8
[M-H]- 442.00922 213.3
[M+NH4]+ 461.05032 215.7
[M+K]+ 481.97966 202.6
[M+H-H2O]+ 426.01376 201.4
[M+HCOO]- 488.01470 212.5
[M+CH3COO]- 502.03035 219.3
[M+Na-2H]- 463.99117 202.0
[M]+ 443.01595 210.2
[M]- 443.01705 210.2
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.