CID 3058255

74797-34-5

Structural Information

Molecular Formula
C17H18N2OS
SMILES
CCNC(=O)NC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C17H18N2OS/c1-2-18-17(20)19-16-13-8-4-3-7-12(13)11-21-15-10-6-5-9-14(15)16/h3-10,16H,2,11H2,1H3,(H2,18,19,20)
InChIKey
UDTQLIFTMFDQAL-UHFFFAOYSA-N
Compound name
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.11398 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.121256 166.8
[M+Na]+ 321.103198 171.2
[M-H]- 297.106704 172.6
[M+NH4]+ 316.147803 183.0
[M+K]+ 337.077138 171.1
[M+H-H2O]+ 281.111240 161.3
[M+HCOO]- 343.112181 182.7
[M+CH3COO]- 357.127831 176.8
[M+Na-2H]- 319.088646 171.7
[M]+ 298.11343142 164.2
[M]- 298.11452858 164.2
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.