CID 3003091

149401-16-1

Structural Information

Molecular Formula
C20H20ClN3O2S
SMILES
C1COCCN1CCONC2=C3C=C(C=CC3=NC(=S)C4=CC=CC=C42)Cl
InChI
InChI=1S/C20H20ClN3O2S/c21-14-5-6-18-17(13-14)19(15-3-1-2-4-16(15)20(27)22-18)23-26-12-9-24-7-10-25-11-8-24/h1-6,13,23H,7-12H2
InChIKey
CFBSHTMVWNFUMR-UHFFFAOYSA-N
Compound name
2-chloro-11-(2-morpholin-4-ylethoxyamino)benzo[c][1]benzazepine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.09647 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.10375 192.1
[M+Na]+ 424.08569 200.2
[M-H]- 400.08919 198.7
[M+NH4]+ 419.13029 201.8
[M+K]+ 440.05963 198.6
[M+H-H2O]+ 384.09373 183.0
[M+HCOO]- 446.09467 199.9
[M+CH3COO]- 460.11032 200.6
[M+Na-2H]- 422.07114 196.1
[M]+ 401.09592 193.5
[M]- 401.09702 193.5
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.