CID 3050614

1a,10b-dihydro-6h-dibenz(b,f)oxiren(d)azepin-6-carboxylic acid 2-(methylsulfonyl)ethyl ester

Structural Information

Molecular Formula
C18H17NO5S
SMILES
CS(=O)(=O)CCOC(=O)N1C2=CC=CC=C2C3C(O3)C4=CC=CC=C41
InChI
InChI=1S/C18H17NO5S/c1-25(21,22)11-10-23-18(20)19-14-8-4-2-6-12(14)16-17(24-16)13-7-3-5-9-15(13)19/h2-9,16-17H,10-11H2,1H3
InChIKey
IIVKRDWQZBPFIP-UHFFFAOYSA-N
Compound name
2-methylsulfonylethyl 3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.08273 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.09001 185.7
[M+Na]+ 382.07195 197.9
[M+NH4]+ 377.11655 192.7
[M+K]+ 398.04589 192.8
[M-H]- 358.07545 193.7
[M+Na-2H]- 380.05740 190.4
[M]+ 359.08218 191.3
[M]- 359.08328 191.3
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.