CID 6481071

4-cycloheptylspiro[1,4-benzothiazine-2,2'-cyclopentane]-1',3-dione

Structural Information

Molecular Formula
C19H23NO2S
SMILES
C1CCCC(CC1)N2C3=CC=CC=C3SC4(C2=O)CCCC4=O
InChI
InChI=1S/C19H23NO2S/c21-17-12-7-13-19(17)18(22)20(14-8-3-1-2-4-9-14)15-10-5-6-11-16(15)23-19/h5-6,10-11,14H,1-4,7-9,12-13H2
InChIKey
DKVJPAOPIVCNMF-UHFFFAOYSA-N
Compound name
4-cycloheptylspiro[1,4-benzothiazine-2,2'-cyclopentane]-1',3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.14496 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.15224 181.3
[M+Na]+ 352.13418 184.9
[M-H]- 328.13768 188.9
[M+NH4]+ 347.17878 197.7
[M+K]+ 368.10812 182.6
[M+H-H2O]+ 312.14222 174.0
[M+HCOO]- 374.14316 190.1
[M+CH3COO]- 388.15881 189.6
[M+Na-2H]- 350.11963 178.7
[M]+ 329.14441 172.8
[M]- 329.14551 172.8
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.