CID 3052653

69195-76-2

Structural Information

Molecular Formula
C19H20ClNO2S
SMILES
CC(C)(C)NC(=O)OC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C19H20ClNO2S/c1-19(2,3)21-18(22)23-15-10-12-6-4-5-7-16(12)24-17-9-8-13(20)11-14(15)17/h4-9,11,15H,10H2,1-3H3,(H,21,22)
InChIKey
YYKFDERYBVOISD-UHFFFAOYSA-N
Compound name
(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) N-tert-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.09033 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09761 182.0
[M+Na]+ 384.07955 188.8
[M-H]- 360.08305 188.1
[M+NH4]+ 379.12415 197.6
[M+K]+ 400.05349 188.3
[M+H-H2O]+ 344.08759 177.6
[M+HCOO]- 406.08853 191.1
[M+CH3COO]- 420.10418 214.7
[M+Na-2H]- 382.06500 185.5
[M]+ 361.08978 184.1
[M]- 361.09088 184.1
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.