CID 9567736

Bdbm5045

Structural Information

Molecular Formula
C17H21ClN2O4S2
SMILES
CC1=C(S/C(=N\S(=O)(=O)C2=C(C=CC(=C2)Cl)C(=O)OC)/N1C)C(C)(C)C
InChI
InChI=1S/C17H21ClN2O4S2/c1-10-14(17(2,3)4)25-16(20(10)5)19-26(22,23)13-9-11(18)7-8-12(13)15(21)24-6/h7-9H,1-6H3/b19-16-
InChIKey
BKXXZGMFIHVMRS-MNDPQUGUSA-N
Compound name
methyl 2-[(Z)-(5-tert-butyl-3,4-dimethyl-1,3-thiazol-2-ylidene)amino]sulfonyl-4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.06314 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.07042 196.2
[M+Na]+ 439.05236 206.4
[M-H]- 415.05586 204.2
[M+NH4]+ 434.09696 209.9
[M+K]+ 455.02630 200.7
[M+H-H2O]+ 399.06040 190.5
[M+HCOO]- 461.06134 203.6
[M+CH3COO]- 475.07699 222.8
[M+Na-2H]- 437.03781 194.8
[M]+ 416.06259 206.4
[M]- 416.06369 206.4
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.