CID 512985

[4-(4-cyano-3-methylsulfanyl-isothiazol-5-yl)phenyl] 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C18H14N2O3S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C3=C(C(=NS3)SC)C#N
InChI
InChI=1S/C18H14N2O3S3/c1-12-3-9-15(10-4-12)26(21,22)23-14-7-5-13(6-8-14)17-16(11-19)18(24-2)20-25-17/h3-10H,1-2H3
InChIKey
CRDICQLQLHUNJJ-UHFFFAOYSA-N
Compound name
[4-(4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl)phenyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

402.01666 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.02394 209.0
[M+Na]+ 425.00588 222.0
[M-H]- 401.00938 216.6
[M+NH4]+ 420.05048 220.3
[M+K]+ 440.97982 214.0
[M+H-H2O]+ 385.01392 196.0
[M+HCOO]- 447.01486 213.6
[M+CH3COO]- 461.03051 216.8
[M+Na-2H]- 422.99133 207.0
[M]+ 402.01611 208.9
[M]- 402.01721 208.9
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.