CID 3058248

Brn 4563373

Structural Information

Molecular Formula
C23H21NO2S
SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C3S1)NC(=O)OCCC4=CC=CC=C4
InChI
InChI=1S/C23H21NO2S/c25-23(26-15-14-17-8-2-1-3-9-17)24-22-19-11-5-4-10-18(19)16-27-21-13-7-6-12-20(21)22/h1-13,22H,14-16H2,(H,24,25)
InChIKey
JPBRTGZURJUVDD-UHFFFAOYSA-N
Compound name
2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.1293 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.13658 189.9
[M+Na]+ 398.11852 194.0
[M-H]- 374.12202 198.2
[M+NH4]+ 393.16312 202.9
[M+K]+ 414.09246 192.8
[M+H-H2O]+ 358.12656 183.6
[M+HCOO]- 420.12750 204.6
[M+CH3COO]- 434.14315 198.6
[M+Na-2H]- 396.10397 193.6
[M]+ 375.12875 188.7
[M]- 375.12985 188.7
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.