CID 79997697

Schembl16179813

Structural Information

Molecular Formula
C6H7BrOS
SMILES
CC1=C(SC(=C1)CO)Br
InChI
InChI=1S/C6H7BrOS/c1-4-2-5(3-8)9-6(4)7/h2,8H,3H2,1H3
InChIKey
JKASLWMMLFLTRA-UHFFFAOYSA-N
Compound name
(5-bromo-4-methylthiophen-2-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

205.9401 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.94738 129.0
[M+Na]+ 228.92932 143.1
[M-H]- 204.93282 135.3
[M+NH4]+ 223.97392 154.0
[M+K]+ 244.90326 131.6
[M+H-H2O]+ 188.93736 130.6
[M+HCOO]- 250.93830 146.6
[M+CH3COO]- 264.95395 178.8
[M+Na-2H]- 226.91477 133.1
[M]+ 205.93955 149.6
[M]- 205.94065 149.6
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.