CID 41463

Pyridate

Structural Information

Molecular Formula
C19H23ClN2O2S
SMILES
CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl
InChI
InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3
InChIKey
JTZCTMAVMHRNTR-UHFFFAOYSA-N
Compound name
(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

13
References

28497
Patents

378.11688 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.12416 187.2
[M+Na]+ 401.10610 194.3
[M-H]- 377.10960 190.5
[M+NH4]+ 396.15070 198.0
[M+K]+ 417.08004 187.4
[M+H-H2O]+ 361.11414 178.0
[M+HCOO]- 423.11508 197.2
[M+CH3COO]- 437.13073 214.3
[M+Na-2H]- 399.09155 186.9
[M]+ 378.11633 195.1
[M]- 378.11743 195.1
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.