CID 10026300

Gmc 2-83

Structural Information

Molecular Formula

C₁₉H₁₈F₃N₃O₄S

SMILES

CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)OS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C19H18F3N3O4S/c1-24-8-10-25(11-9-24)18-14-12-13(29-30(26,27)19(20,21)22)6-7-16(14)28-17-5-3-2-4-15(17)23-18/h2-7,12H,8-11H2,1H3

InChIKey

DQNCRNVCBHYBQP-UHFFFAOYSA-N

Compound name

[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 441.09702 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	442.104296	196.4
[M+Na]+	464.086238	204.0
[M-H]-	440.089744	198.6
[M+NH4]+	459.130843	202.3
[M+K]+	480.060178	204.4
[M+H-H2O]+	424.094280	184.9
[M+HCOO]-	486.095221	199.8
[M+CH3COO]-	500.110871	203.2
[M+Na-2H]-	462.071686	200.6
[M]+	441.09647142	193.3
[M]-	441.09756858	193.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.