CID 15254577

139625-61-9

Structural Information

Molecular Formula
C9H7IS
SMILES
CC1=C(C2=CC=CC=C2S1)I
InChI
InChI=1S/C9H7IS/c1-6-9(10)7-4-2-3-5-8(7)11-6/h2-5H,1H3
InChIKey
YESXTXYKQGWOLD-UHFFFAOYSA-N
Compound name
3-iodo-2-methyl-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

273.9313 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.93858 135.5
[M+Na]+ 296.92052 140.4
[M-H]- 272.92402 134.3
[M+NH4]+ 291.96512 155.2
[M+K]+ 312.89446 142.7
[M+H-H2O]+ 256.92856 127.5
[M+HCOO]- 318.92950 152.0
[M+CH3COO]- 332.94515 146.8
[M+Na-2H]- 294.90597 128.8
[M]+ 273.93075 137.0
[M]- 273.93185 137.0
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