CID 15955606

Chembl224699

Structural Information

Molecular Formula
C24H21N3O2S
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC=C(C=C4)CN5C=CSC5=N
InChI
InChI=1S/C24H21N3O2S/c1-2-24(18-11-9-17(10-12-18)16-26-14-15-30-23(26)25)22(28)20-7-5-13-27(20)19-6-3-4-8-21(19)29-24/h3-15,25H,2,16H2,1H3
InChIKey
NZHCULGQZLNYML-UHFFFAOYSA-N
Compound name
6-ethyl-6-[4-[(2-imino-1,3-thiazol-3-yl)methyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.13544 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.14272 204.8
[M+Na]+ 438.12466 215.6
[M-H]- 414.12816 217.2
[M+NH4]+ 433.16926 218.7
[M+K]+ 454.09860 212.5
[M+H-H2O]+ 398.13270 197.2
[M+HCOO]- 460.13364 221.4
[M+CH3COO]- 474.14929 215.1
[M+Na-2H]- 436.11011 205.1
[M]+ 415.13489 207.8
[M]- 415.13599 207.8
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.