CID 65789

Tisocromide

Structural Information

Molecular Formula
C19H30N2O6S
SMILES
CC(CC(C)(C)N(C)C)NC(=O)C1CC2=CC(=C(C=C2S(=O)(=O)O1)OC)OC
InChI
InChI=1S/C19H30N2O6S/c1-12(11-19(2,3)21(4)5)20-18(22)16-9-13-8-14(25-6)15(26-7)10-17(13)28(23,24)27-16/h8,10,12,16H,9,11H2,1-7H3,(H,20,22)
InChIKey
CXGGLKVQGDLNGH-UHFFFAOYSA-N
Compound name
N-[4-(dimethylamino)-4-methylpentan-2-yl]-6,7-dimethoxy-1,1-dioxo-3,4-dihydro-2,1lambda6-benzoxathiine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

117
Patents

414.18246 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18974 194.7
[M+Na]+ 437.17168 201.5
[M+NH4]+ 432.21628 200.2
[M+K]+ 453.14562 195.7
[M-H]- 413.17518 195.7
[M+Na-2H]- 435.15713 196.9
[M]+ 414.18191 196.2
[M]- 414.18301 196.2
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

patents stripe