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

211
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 193.1
[M+Na]+ 437.17168 197.6
[M-H]- 413.17518 198.4
[M+NH4]+ 432.21628 205.7
[M+K]+ 453.14562 198.7
[M+H-H2O]+ 397.17972 186.7
[M+HCOO]- 459.18066 205.5
[M+CH3COO]- 473.19631 233.1
[M+Na-2H]- 435.15713 195.5
[M]+ 414.18191 201.7
[M]- 414.18301 201.7
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