CID 9198

Benzo[b]naphtho[2,1-d]thiophene

Structural Information

Molecular Formula
C16H10S
SMILES
C1=CC=C2C(=C1)C=CC3=C2SC4=CC=CC=C34
InChI
InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10H
InChIKey
YEUHHUCOSQOCIX-UHFFFAOYSA-N
Compound name
naphtho[1,2-b][1]benzothiole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

448
Patents

234.05032 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.05760 146.8
[M+Na]+ 257.03954 160.3
[M-H]- 233.04304 154.8
[M+NH4]+ 252.08414 170.9
[M+K]+ 273.01348 153.8
[M+H-H2O]+ 217.04758 141.6
[M+HCOO]- 279.04852 167.5
[M+CH3COO]- 293.06417 161.9
[M+Na-2H]- 255.02499 155.6
[M]+ 234.04977 152.7
[M]- 234.05087 152.7
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