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

2
Patents

441.09702 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.10430 196.4
[M+Na]+ 464.08624 204.0
[M-H]- 440.08974 198.6
[M+NH4]+ 459.13084 202.3
[M+K]+ 480.06018 204.4
[M+H-H2O]+ 424.09428 184.9
[M+HCOO]- 486.09522 199.8
[M+CH3COO]- 500.11087 203.2
[M+Na-2H]- 462.07169 200.6
[M]+ 441.09647 193.3
[M]- 441.09757 193.3
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

patents stripe