CID 3052657

69206-90-2

Structural Information

Molecular Formula
C23H28ClNO2S
SMILES
CCCCCCCCOC(=O)NC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C23H28ClNO2S/c1-2-3-4-5-6-9-14-27-23(26)25-20-15-17-10-7-8-11-21(17)28-22-13-12-18(24)16-19(20)22/h7-8,10-13,16,20H,2-6,9,14-15H2,1H3,(H,25,26)
InChIKey
RUWVRMDFGDKZFZ-UHFFFAOYSA-N
Compound name
octyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.15292 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.16020 197.8
[M+Na]+ 440.14214 202.5
[M-H]- 416.14564 202.7
[M+NH4]+ 435.18674 210.9
[M+K]+ 456.11608 200.5
[M+H-H2O]+ 400.15018 192.0
[M+HCOO]- 462.15112 206.9
[M+CH3COO]- 476.16677 225.8
[M+Na-2H]- 438.12759 198.4
[M]+ 417.15237 201.5
[M]- 417.15347 201.5
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.