CID 65634469

(5-bromo-2-methylthiophen-3-yl)methanol

Structural Information

Molecular Formula
C6H7BrOS
SMILES
CC1=C(C=C(S1)Br)CO
InChI
InChI=1S/C6H7BrOS/c1-4-5(3-8)2-6(7)9-4/h2,8H,3H2,1H3
InChIKey
YEWRUALNCORVHA-UHFFFAOYSA-N
Compound name
(5-bromo-2-methylthiophen-3-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

205.9401 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.947376 129.0
[M+Na]+ 228.929318 143.1
[M-H]- 204.932824 135.3
[M+NH4]+ 223.973923 154.0
[M+K]+ 244.903258 131.6
[M+H-H2O]+ 188.937360 130.6
[M+HCOO]- 250.938301 146.6
[M+CH3COO]- 264.953951 178.8
[M+Na-2H]- 226.914766 133.1
[M]+ 205.93955142 149.6
[M]- 205.94064858 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

patents stripe