CID 384833

Nsc675286

Structural Information

Molecular Formula
C19H15NOS
SMILES
CC1(C(=O)C2=CC=CN2C3=CC=CC=C3S1)C4=CC=CC=C4
InChI
InChI=1S/C19H15NOS/c1-19(14-8-3-2-4-9-14)18(21)16-11-7-13-20(16)15-10-5-6-12-17(15)22-19/h2-13H,1H3
InChIKey
SSDOAOBSEPIANH-UHFFFAOYSA-N
Compound name
6-methyl-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

305.08743 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.09471 174.5
[M+Na]+ 328.07665 183.8
[M-H]- 304.08015 183.4
[M+NH4]+ 323.12125 193.5
[M+K]+ 344.05059 180.8
[M+H-H2O]+ 288.08469 168.4
[M+HCOO]- 350.08563 190.0
[M+CH3COO]- 364.10128 185.9
[M+Na-2H]- 326.06210 177.4
[M]+ 305.08688 174.2
[M]- 305.08798 174.2
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

No patent data available for this compound.