CID 3078627

4,5-dihydro-2-(2-chloro-6,11-dihydrodibenzo(b,e)thiepin-11-yl)-1h-imidazole (z)-2-butenedioate

Structural Information

Molecular Formula
C17H15ClN2S
SMILES
C1CN=C(N1)C2C3=CC=CC=C3CSC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C17H15ClN2S/c18-12-5-6-15-14(9-12)16(17-19-7-8-20-17)13-4-2-1-3-11(13)10-21-15/h1-6,9,16H,7-8,10H2,(H,19,20)
InChIKey
HLSOHEMSDNNTJI-UHFFFAOYSA-N
Compound name
2-(2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.06445 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07173 171.7
[M+Na]+ 337.05367 180.9
[M-H]- 313.05717 177.2
[M+NH4]+ 332.09827 187.6
[M+K]+ 353.02761 176.7
[M+H-H2O]+ 297.06171 164.7
[M+HCOO]- 359.06265 179.4
[M+CH3COO]- 373.07830 181.7
[M+Na-2H]- 335.03912 173.0
[M]+ 314.06390 169.3
[M]- 314.06500 169.3
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.