CID 216491

37386-66-6

Structural Information

Molecular Formula
C16H22N2O2S
SMILES
CCOC(=O)C1=CN(C2=CC=CC=C2S1)CCCN(C)C
InChI
InChI=1S/C16H22N2O2S/c1-4-20-16(19)15-12-18(11-7-10-17(2)3)13-8-5-6-9-14(13)21-15/h5-6,8-9,12H,4,7,10-11H2,1-3H3
InChIKey
ZYBKYJCRUUANML-UHFFFAOYSA-N
Compound name
ethyl 4-[3-(dimethylamino)propyl]-1,4-benzothiazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.1402 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.14748 171.0
[M+Na]+ 329.12942 176.8
[M-H]- 305.13292 174.7
[M+NH4]+ 324.17402 186.6
[M+K]+ 345.10336 173.9
[M+H-H2O]+ 289.13746 162.9
[M+HCOO]- 351.13840 186.2
[M+CH3COO]- 365.15405 210.4
[M+Na-2H]- 327.11487 172.5
[M]+ 306.13965 176.2
[M]- 306.14075 176.2
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.