CID 165249

3-methylbenzo(b)naphtho(2,1-d)thiophene

Structural Information

Molecular Formula
C17H12S
SMILES
CC1=CC2=C(C=C1)C3=C(C=C2)C4=CC=CC=C4S3
InChI
InChI=1S/C17H12S/c1-11-6-8-13-12(10-11)7-9-15-14-4-2-3-5-16(14)18-17(13)15/h2-10H,1H3
InChIKey
JESYLDJZJBANHW-UHFFFAOYSA-N
Compound name
3-methylnaphtho[1,2-b][1]benzothiole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.06598 Da
Monoisotopic Mass

5.9
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.