CID 5212856

9h-thioxanthen-9-one, 1-chloro-4-propoxy-

Structural Information

Molecular Formula
C16H13ClO2S
SMILES
CCCOC1=C2C(=C(C=C1)Cl)C(=O)C3=CC=CC=C3S2
InChI
InChI=1S/C16H13ClO2S/c1-2-9-19-12-8-7-11(17)14-15(18)10-5-3-4-6-13(10)20-16(12)14/h3-8H,2,9H2,1H3
InChIKey
VKQJCUYEEABXNK-UHFFFAOYSA-N
Compound name
1-chloro-4-propoxythioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13108
Patents

304.03247 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.03975 162.0
[M+Na]+ 327.02169 174.8
[M-H]- 303.02519 168.5
[M+NH4]+ 322.06629 181.5
[M+K]+ 342.99563 168.1
[M+H-H2O]+ 287.02973 156.5
[M+HCOO]- 349.03067 176.3
[M+CH3COO]- 363.04632 175.4
[M+Na-2H]- 325.00714 168.1
[M]+ 304.03192 171.5
[M]- 304.03302 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe