CID 3058253

74797-31-2

Structural Information

Molecular Formula
C17H18N2O2S
SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C3S1)NC(=O)NCCO
InChI
InChI=1S/C17H18N2O2S/c20-10-9-18-17(21)19-16-13-6-2-1-5-12(13)11-22-15-8-4-3-7-14(15)16/h1-8,16,20H,9-11H2,(H2,18,19,21)
InChIKey
GFMVMMLCZYNFJW-UHFFFAOYSA-N
Compound name
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1089 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.11618 169.4
[M+Na]+ 337.09812 173.2
[M-H]- 313.10162 173.9
[M+NH4]+ 332.14272 184.3
[M+K]+ 353.07206 173.2
[M+H-H2O]+ 297.10616 164.0
[M+HCOO]- 359.10710 184.1
[M+CH3COO]- 373.12275 178.6
[M+Na-2H]- 335.08357 174.3
[M]+ 314.10835 166.6
[M]- 314.10945 166.6
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

patents stripe