CID 1186174

304643-43-4

Structural Information

Molecular Formula
C19H16ClN3O4S
SMILES
CC1=C(C(=NN1C(=O)COC2=CC=CC=C2[N+](=O)[O-])C)SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H16ClN3O4S/c1-12-19(28-15-9-7-14(20)8-10-15)13(2)22(21-12)18(24)11-27-17-6-4-3-5-16(17)23(25)26/h3-10H,11H2,1-2H3
InChIKey
NHLLXSHOYVOELI-UHFFFAOYSA-N
Compound name
1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

417.055 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.06228 196.6
[M+Na]+ 440.04422 204.3
[M-H]- 416.04772 204.6
[M+NH4]+ 435.08882 206.3
[M+K]+ 456.01816 194.2
[M+H-H2O]+ 400.05226 192.1
[M+HCOO]- 462.05320 209.4
[M+CH3COO]- 476.06885 215.7
[M+Na-2H]- 438.02967 196.3
[M]+ 417.05445 202.0
[M]- 417.05555 202.0
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.