CID 3012972

2,3,5-trimethylbenzothiophene

Structural Information

Molecular Formula
C11H12S
SMILES
CC1=CC2=C(C=C1)SC(=C2C)C
InChI
InChI=1S/C11H12S/c1-7-4-5-11-10(6-7)8(2)9(3)12-11/h4-6H,1-3H3
InChIKey
HDASTMVROAGIQK-UHFFFAOYSA-N
Compound name
2,3,5-trimethyl-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

22
Patents

176.06598 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.07326 133.6
[M+Na]+ 199.05520 146.1
[M-H]- 175.05870 139.9
[M+NH4]+ 194.09980 158.6
[M+K]+ 215.02914 142.3
[M+H-H2O]+ 159.06324 129.3
[M+HCOO]- 221.06418 154.6
[M+CH3COO]- 235.07983 149.4
[M+Na-2H]- 197.04065 137.2
[M]+ 176.06543 139.0
[M]- 176.06653 139.0
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