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]+ 299.12126 166.8
[M+Na]+ 321.10320 171.2
[M-H]- 297.10670 172.6
[M+NH4]+ 316.14780 183.0
[M+K]+ 337.07714 171.1
[M+H-H2O]+ 281.11124 161.3
[M+HCOO]- 343.11218 182.7
[M+CH3COO]- 357.12783 176.8
[M+Na-2H]- 319.08865 171.7
[M]+ 298.11343 164.2
[M]- 298.11453 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.