CID 3052648

69195-61-5

Structural Information

Molecular Formula
C17H16ClNO2S
SMILES
CCOC(=O)NC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C17H16ClNO2S/c1-2-21-17(20)19-14-9-11-5-3-4-6-15(11)22-16-8-7-12(18)10-13(14)16/h3-8,10,14H,2,9H2,1H3,(H,19,20)
InChIKey
HPDNNBBTSMILMR-UHFFFAOYSA-N
Compound name
ethyl 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

333.05902 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.06630 172.1
[M+Na]+ 356.04824 179.4
[M-H]- 332.05174 178.3
[M+NH4]+ 351.09284 188.6
[M+K]+ 372.02218 178.6
[M+H-H2O]+ 316.05628 167.6
[M+HCOO]- 378.05722 183.3
[M+CH3COO]- 392.07287 182.7
[M+Na-2H]- 354.03369 175.7
[M]+ 333.05847 174.0
[M]- 333.05957 174.0
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.