CID 56841511

Brn 4561178

Structural Information

Molecular Formula
C17H22N2O4S
SMILES
CCOC(=O)C(C)(C)O/N=C(\C)/C1=CC2=C(C=C1)SCC(=O)N2C
InChI
InChI=1S/C17H22N2O4S/c1-6-22-16(21)17(3,4)23-18-11(2)12-7-8-14-13(9-12)19(5)15(20)10-24-14/h7-9H,6,10H2,1-5H3/b18-11+
InChIKey
GRPAKKQKQSJTTK-WOJGMQOQSA-N
Compound name
ethyl 2-methyl-2-[(E)-1-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.13004 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13732 181.0
[M+Na]+ 373.11926 186.6
[M-H]- 349.12276 184.6
[M+NH4]+ 368.16386 194.7
[M+K]+ 389.09320 184.4
[M+H-H2O]+ 333.12730 173.5
[M+HCOO]- 395.12824 193.6
[M+CH3COO]- 409.14389 217.3
[M+Na-2H]- 371.10471 182.0
[M]+ 350.12949 186.5
[M]- 350.13059 186.5
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.