CID 55195

83986-10-1

Structural Information

Molecular Formula
C19H22ClNOS
SMILES
CC1(C2=C(C=CC(=C2)Cl)OC3=CC=CC=C3S1)CCCN(C)C
InChI
InChI=1S/C19H22ClNOS/c1-19(11-6-12-21(2)3)15-13-14(20)9-10-16(15)22-17-7-4-5-8-18(17)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKey
DBURLQCPNQWGOP-UHFFFAOYSA-N
Compound name
3-(8-chloro-6-methylbenzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.11105 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.11833 178.2
[M+Na]+ 370.10027 185.9
[M-H]- 346.10377 185.9
[M+NH4]+ 365.14487 195.4
[M+K]+ 386.07421 185.7
[M+H-H2O]+ 330.10831 172.8
[M+HCOO]- 392.10925 188.8
[M+CH3COO]- 406.12490 189.0
[M+Na-2H]- 368.08572 182.5
[M]+ 347.11050 182.4
[M]- 347.11160 182.4
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.