CID 120190

Thiacenaphthene

Structural Information

Molecular Formula
C11H8S
SMILES
C1C2=CC=CC3=C2C(=CC=C3)S1
InChI
InChI=1S/C11H8S/c1-3-8-4-2-6-10-11(8)9(5-1)7-12-10/h1-6H,7H2
InChIKey
IYDLVGAUNGFUNX-UHFFFAOYSA-N
Compound name
2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

172.03467 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.04195 132.0
[M+Na]+ 195.02389 142.2
[M-H]- 171.02739 137.5
[M+NH4]+ 190.06849 157.6
[M+K]+ 210.99783 138.3
[M+H-H2O]+ 155.03193 127.5
[M+HCOO]- 217.03287 150.4
[M+CH3COO]- 231.04852 146.7
[M+Na-2H]- 193.00934 138.7
[M]+ 172.03412 134.7
[M]- 172.03522 134.7
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