CID 24847522

96020-51-8

Structural Information

Molecular Formula
C18H21N3OS
SMILES
CCNC(=O)N(CC)C1C2=C(CSC3=CC=CC=C13)N=CC=C2
InChI
InChI=1S/C18H21N3OS/c1-3-19-18(22)21(4-2)17-13-9-7-11-20-15(13)12-23-16-10-6-5-8-14(16)17/h5-11,17H,3-4,12H2,1-2H3,(H,19,22)
InChIKey
XXDUQGDVTBUPJY-UHFFFAOYSA-N
Compound name
1-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-1,3-diethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.14053 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.14781 175.0
[M+Na]+ 350.12975 179.3
[M-H]- 326.13325 180.8
[M+NH4]+ 345.17435 189.5
[M+K]+ 366.10369 180.2
[M+H-H2O]+ 310.13779 167.8
[M+HCOO]- 372.13873 189.9
[M+CH3COO]- 386.15438 184.5
[M+Na-2H]- 348.11520 179.0
[M]+ 327.13998 174.4
[M]- 327.14108 174.4
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.