CID 90669

7-methylbenzo[b]naphtho[2,3-d]thiophene

Structural Information

Molecular Formula
C17H12S
SMILES
CC1=C2C=C3C(=CC2=CC=C1)C4=CC=CC=C4S3
InChI
InChI=1S/C17H12S/c1-11-5-4-6-12-9-15-13-7-2-3-8-16(13)18-17(15)10-14(11)12/h2-10H,1H3
InChIKey
CKOZCPVQNQOFGX-UHFFFAOYSA-N
Compound name
7-methylnaphtho[2,3-b][1]benzothiole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

248.06598 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.073256 151.7
[M+Na]+ 271.055198 165.5
[M-H]- 247.058704 159.9
[M+NH4]+ 266.099803 175.6
[M+K]+ 287.029138 158.9
[M+H-H2O]+ 231.063240 146.4
[M+HCOO]- 293.064181 172.0
[M+CH3COO]- 307.079831 166.7
[M+Na-2H]- 269.040646 159.3
[M]+ 248.06543142 158.3
[M]- 248.06652858 158.3
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