CID 6481070

4-cycloheptyl-2-propanoyl-1,4-benzothiazin-3-one

Structural Information

Molecular Formula
C18H23NO2S
SMILES
CCC(=O)C1C(=O)N(C2=CC=CC=C2S1)C3CCCCCC3
InChI
InChI=1S/C18H23NO2S/c1-2-15(20)17-18(21)19(13-9-5-3-4-6-10-13)14-11-7-8-12-16(14)22-17/h7-8,11-13,17H,2-6,9-10H2,1H3
InChIKey
UURPCFYPZSILHO-UHFFFAOYSA-N
Compound name
4-cycloheptyl-2-propanoyl-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.14496 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.15224 173.4
[M+Na]+ 340.13418 175.8
[M-H]- 316.13768 178.9
[M+NH4]+ 335.17878 186.5
[M+K]+ 356.10812 175.7
[M+H-H2O]+ 300.14222 166.3
[M+HCOO]- 362.14316 182.3
[M+CH3COO]- 376.15881 181.6
[M+Na-2H]- 338.11963 171.5
[M]+ 317.14441 167.3
[M]- 317.14551 167.3
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.