CID 108967

60569-00-8

Structural Information

Molecular Formula
C12H8OS
SMILES
C1=CC=C2C(=C1)C=CC3=C2C(=CS3)O
InChI
InChI=1S/C12H8OS/c13-10-7-14-11-6-5-8-3-1-2-4-9(8)12(10)11/h1-7,13H
InChIKey
BNJIPQODGVBLQG-UHFFFAOYSA-N
Compound name
benzo[e][1]benzothiol-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

200.02959 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.036866 137.5
[M+Na]+ 223.018808 149.7
[M-H]- 199.022314 143.2
[M+NH4]+ 218.063413 161.4
[M+K]+ 238.992748 144.6
[M+H-H2O]+ 183.026850 133.2
[M+HCOO]- 245.027791 157.0
[M+CH3COO]- 259.043441 152.4
[M+Na-2H]- 221.004256 144.2
[M]+ 200.02904142 141.5
[M]- 200.03013858 141.5
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

patents stripe