CID 2442296

560995-30-4

Structural Information

Molecular Formula
C18H21ClF3N3O2S
SMILES
CCOC(=O)CC1=CSC(=NC2=C(C=CC(=C2)C(F)(F)F)Cl)N(N1)C(C)(C)C
InChI
InChI=1S/C18H21ClF3N3O2S/c1-5-27-15(26)9-12-10-28-16(25(24-12)17(2,3)4)23-14-8-11(18(20,21)22)6-7-13(14)19/h6-8,10,24H,5,9H2,1-4H3
InChIKey
XYLHOJGYGPBDSJ-UHFFFAOYSA-N
Compound name
ethyl 2-[3-tert-butyl-2-[2-chloro-5-(trifluoromethyl)phenyl]imino-4H-1,3,4-thiadiazin-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.09952 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.10680 197.4
[M+Na]+ 458.08874 204.7
[M-H]- 434.09224 197.3
[M+NH4]+ 453.13334 205.9
[M+K]+ 474.06268 197.7
[M+H-H2O]+ 418.09678 187.0
[M+HCOO]- 480.09772 199.8
[M+CH3COO]- 494.11337 226.3
[M+Na-2H]- 456.07419 195.7
[M]+ 435.09897 197.4
[M]- 435.10007 197.4
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.